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ASINEX-ZINC00106517

 MMsINC code: MMs00075997
Type: Neutral
Formula: C14H10ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1ccccc1N
InChI:   InChI=1/C14H10ClN3OS/c15-8-5-6-11-12(7-8)20-14(17-11)18-13(19)9-3-1-2-4-10(9)16/h1-7H,16H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.773 g/mol  logS: -5.09689  SlogP: 3.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000397393  Sterimol/B1: 2.19826  Sterimol/B2: 2.25062  Sterimol/B3: 2.52038
  Sterimol/B4: 6.00319  Sterimol/L: 17.185 
 
 Surface and Volume Properties
  Accessible surface: 502.829  Positive charged surface: 239.412  Negative charged surface: 263.417  Volume: 257.375
  Hydrophobic surface: 386.028  Hydrophilic surface: 116.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.