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CHEMDIV-ZINC05054964

 MMsINC code: MMs00984122
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccccc1CSC1=Nc2ncccc2C(=O)N1Cc1ccccc1
InChI:   InChI=1/C21H16ClN3OS/c22-18-11-5-4-9-16(18)14-27-21-24-19-17(10-6-12-23-19)20(26)25(21)13-15-7-2-1-3-8-15/h1-12H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -6.45651  SlogP: 5.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10674  Sterimol/B1: 2.30076  Sterimol/B2: 2.37229  Sterimol/B3: 5.30302
  Sterimol/B4: 11.0301  Sterimol/L: 15.5113 
 
 Surface and Volume Properties
  Accessible surface: 630.778  Positive charged surface: 341.411  Negative charged surface: 289.367  Volume: 357.375
  Hydrophobic surface: 546.334  Hydrophilic surface: 84.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.