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CHEMDIV-ZINC05036594

 MMsINC code: MMs00982268
Type: Neutral
Formula: C16H15ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)Nc1ccccc1C
InChI:   InChI=1/C16H15ClN2OS/c1-3-19-12-9-15(17)21-14(12)8-13(19)16(20)18-11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.828 g/mol  logS: -4.84748  SlogP: 5.20322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037305  Sterimol/B1: 2.02419  Sterimol/B2: 2.57224  Sterimol/B3: 3.92419
  Sterimol/B4: 7.51864  Sterimol/L: 16.7361 
 
 Surface and Volume Properties
  Accessible surface: 546.873  Positive charged surface: 260.603  Negative charged surface: 286.27  Volume: 292.75
  Hydrophobic surface: 500.271  Hydrophilic surface: 46.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.