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


PUBCHEM-ZINC00698110

 MMsINC code: MMs02730359
Type: Neutral
Formula: C21H34N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(C)C)CC(=O)NC(CC)C
InChI:   InChI=1/C21H34N4O3S/c1-5-15(4)22-18(26)11-17-13-29-21(23-17)24-19(27)12-25(14(2)3)20(28)16-9-7-6-8-10-16/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,24,27)/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)=78.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -4.85057  SlogP: 3.35607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729538  Sterimol/B1: 2.23811  Sterimol/B2: 4.44246  Sterimol/B3: 6.91546
  Sterimol/B4: 7.00578  Sterimol/L: 18.2359 
 
 Surface and Volume Properties
  Accessible surface: 742.022  Positive charged surface: 526.298  Negative charged surface: 215.723  Volume: 415.5
  Hydrophobic surface: 560.55  Hydrophilic surface: 181.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.