logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01911935

 MMsINC code: MMs00699925
Type: Neutral
Formula: C29H30N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3sc4CC(CCc4c3C(OCC)=O)C)C(=O)c2c(C)c1C(=O)N
c1ccccc1OC
InChI:   InChI=1/C29H30N4O6S2/c1-5-39-29(37)23-17-11-10-15(2)12-20(17)40-27(23)32-21(34)13-33-14-30-26-22(28(33)36)16(3)24(41-26)25(35)31-18-8-6-7-9-19(18)38-4/h6-9,14-15H,5,10-13H2,1-4H3,(H,31,35)(H,32,34)/t15-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=135.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.713 g/mol  logS: -8.55492  SlogP: 5.43466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034289  Sterimol/B1: 2.32787  Sterimol/B2: 4.02481  Sterimol/B3: 4.3679
  Sterimol/B4: 11.618  Sterimol/L: 23.5823 
 
 Surface and Volume Properties
  Accessible surface: 931.464  Positive charged surface: 608.362  Negative charged surface: 323.102  Volume: 530.5
  Hydrophobic surface: 726.791  Hydrophilic surface: 204.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.