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ENAMINE-ZINC06647815

 MMsINC code: MMs01689630
Type: Neutral
Formula: C14H11ClN4OS
SMILES:   Clc1cc(NC(=O)Cc2ccsc2)c(-n2ncnc2)cc1
InChI:   InChI=1/C14H11ClN4OS/c15-11-1-2-13(19-9-16-8-17-19)12(6-11)18-14(20)5-10-3-4-21-7-10/h1-4,6-9H,5H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.788 g/mol  logS: -4.12075  SlogP: 3.16337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070361  Sterimol/B1: 3.36109  Sterimol/B2: 3.70868  Sterimol/B3: 4.23653
  Sterimol/B4: 8.24339  Sterimol/L: 14.1248 
 
 Surface and Volume Properties
  Accessible surface: 530.322  Positive charged surface: 260.038  Negative charged surface: 270.284  Volume: 274.375
  Hydrophobic surface: 441.165  Hydrophilic surface: 89.157
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.