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CHEMDIV-ZINC02972406

 MMsINC code: MMs00900094
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1ccccc1C(=O)Nc1cc(ccc1C)-c1sc2ncccc2n1
InChI:   InChI=1/C20H14ClN3OS/c1-12-8-9-13(19-24-16-7-4-10-22-20(16)26-19)11-17(12)23-18(25)14-5-2-3-6-15(14)21/h2-11H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=113.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -7.12676  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101758  Sterimol/B1: 2.36648  Sterimol/B2: 2.86569  Sterimol/B3: 3.08635
  Sterimol/B4: 9.10207  Sterimol/L: 18.3329 
 
 Surface and Volume Properties
  Accessible surface: 612.754  Positive charged surface: 312.825  Negative charged surface: 299.929  Volume: 337.375
  Hydrophobic surface: 542.152  Hydrophilic surface: 70.602
 
 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.