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KEYORGANICS-ZINC04003112

 MMsINC code: MMs02115795
Type: Neutral
Formula: C17H13ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)CSc1nccn1-c1ccccc1
InChI:   InChI=1/C17H13ClN2OS/c18-14-8-6-13(7-9-14)16(21)12-22-17-19-10-11-20(17)15-4-2-1-3-5-15/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.823 g/mol  logS: -6.16365  SlogP: 4.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233717  Sterimol/B1: 2.39256  Sterimol/B2: 3.02547  Sterimol/B3: 3.17223
  Sterimol/B4: 7.70697  Sterimol/L: 18.0318 
 
 Surface and Volume Properties
  Accessible surface: 564.81  Positive charged surface: 279.315  Negative charged surface: 285.495  Volume: 300.5
  Hydrophobic surface: 478.502  Hydrophilic surface: 86.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.