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CHEMDIV-ZINC02972411

 MMsINC code: MMs00900096
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccc(cc1)CC(=O)Nc1cc(ccc1C)-c1sc2ncccc2n1
InChI:   InChI=1/C21H16ClN3OS/c1-13-4-7-15(20-25-17-3-2-10-23-21(17)27-20)12-18(13)24-19(26)11-14-5-8-16(22)9-6-14/h2-10,12H,11H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=106.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -7.18823  SlogP: 5.50129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423092  Sterimol/B1: 2.24069  Sterimol/B2: 3.67229  Sterimol/B3: 3.77451
  Sterimol/B4: 11.8279  Sterimol/L: 16.4762 
 
 Surface and Volume Properties
  Accessible surface: 657.966  Positive charged surface: 347.025  Negative charged surface: 310.941  Volume: 356
  Hydrophobic surface: 580.13  Hydrophilic surface: 77.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.