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IBS-ZINC02272269

 MMsINC code: MMs01820561
Type: Neutral
Formula: C20H13ClN2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H13ClN2S/c21-18-12-10-17(11-13-18)20-23-22-19(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H

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Potential Energy
Epot(MMFF94)=95.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -9.25334  SlogP: 6.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.62282e-07  Sterimol/B1: 2.17681  Sterimol/B2: 2.19319  Sterimol/B3: 3.67097
  Sterimol/B4: 4.28933  Sterimol/L: 21.403 
 
 Surface and Volume Properties
  Accessible surface: 598.229  Positive charged surface: 235.112  Negative charged surface: 352.046  Volume: 324.25
  Hydrophobic surface: 547.574  Hydrophilic surface: 50.655
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.