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CHEMDIV-ZINC06806365

 MMsINC code: MMs01033700
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1sc(nc1C)-n1cccc1
InChI:   InChI=1/C16H14ClN3OS/c1-11-14(22-16(19-11)20-8-2-3-9-20)15(21)18-10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=46.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -4.13197  SlogP: 4.09202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449749  Sterimol/B1: 1.969  Sterimol/B2: 3.61639  Sterimol/B3: 3.62081
  Sterimol/B4: 8.84418  Sterimol/L: 17.4966 
 
 Surface and Volume Properties
  Accessible surface: 579.846  Positive charged surface: 279.955  Negative charged surface: 299.891  Volume: 299.75
  Hydrophobic surface: 481.415  Hydrophilic surface: 98.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.