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CHEMDIV-ZINC06768206

 MMsINC code: MMs01017688
Type: Neutral
Formula: C14H12ClN3OS
SMILES:   Clc1cc2n(ncc2cc1)CC(=O)NCc1sccc1
InChI:   InChI=1/C14H12ClN3OS/c15-11-4-3-10-7-17-18(13(10)6-11)9-14(19)16-8-12-2-1-5-20-12/h1-7H,8-9H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.789 g/mol  logS: -4.04304  SlogP: 3.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039076  Sterimol/B1: 3.02044  Sterimol/B2: 3.2987  Sterimol/B3: 4.8043
  Sterimol/B4: 5.43175  Sterimol/L: 16.3861 
 
 Surface and Volume Properties
  Accessible surface: 537.323  Positive charged surface: 265.198  Negative charged surface: 267.362  Volume: 269.75
  Hydrophobic surface: 472.545  Hydrophilic surface: 64.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.