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


CHEMBRIDGE-ZINC00959703

 MMsINC code: MMs00649011
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1c2N=CN(CC(=O)NCc3ccccc3)C(=O)c2c(-c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C24H23N3O2S/c1-15-9-10-19(11-16(15)2)21-17(3)30-23-22(21)24(29)27(14-26-23)13-20(28)25-12-18-7-5-4-6-8-18/h4-11,14H,12-13H2,1-3H3,(H,25,28)

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)=76.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.57483  SlogP: 5.03876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459732  Sterimol/B1: 2.00661  Sterimol/B2: 3.04482  Sterimol/B3: 4.25107
  Sterimol/B4: 10.3466  Sterimol/L: 18.4134 
 
 Surface and Volume Properties
  Accessible surface: 711.843  Positive charged surface: 424.616  Negative charged surface: 287.227  Volume: 401.375
  Hydrophobic surface: 608.495  Hydrophilic surface: 103.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.