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IBS-ZINC02330500

 MMsINC code: MMs01834296
Type: Neutral
Formula: C17H13Cl2N3OS
SMILES:   Clc1cc(ccc1)Cc1sc(nc1)NC(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C17H13Cl2N3OS/c18-12-4-6-14(7-5-12)21-16(23)22-17-20-10-15(24-17)9-11-2-1-3-13(19)8-11/h1-8,10H,9H2,(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=54.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.283 g/mol  logS: -6.14785  SlogP: 5.68467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727887  Sterimol/B1: 2.88561  Sterimol/B2: 3.12657  Sterimol/B3: 5.28733
  Sterimol/B4: 6.01774  Sterimol/L: 18.3219 
 
 Surface and Volume Properties
  Accessible surface: 617.619  Positive charged surface: 288.779  Negative charged surface: 328.84  Volume: 323.75
  Hydrophobic surface: 532.078  Hydrophilic surface: 85.541
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.