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ASINEX-ZINC02895442

 MMsINC code: MMs00280395
Type: Neutral
Formula: C16H14ClN3OS2
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3sc(cc23)CC)cc1
InChI:   InChI=1/C16H14ClN3OS2/c1-2-12-7-13-15(18-9-19-16(13)23-12)22-8-14(21)20-11-5-3-10(17)4-6-11/h3-7,9H,2,8H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=64.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.893 g/mol  logS: -7.13121  SlogP: 4.63787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225038  Sterimol/B1: 2.03219  Sterimol/B2: 2.38708  Sterimol/B3: 3.79006
  Sterimol/B4: 8.19458  Sterimol/L: 18.6574 
 
 Surface and Volume Properties
  Accessible surface: 607.427  Positive charged surface: 324.156  Negative charged surface: 278.092  Volume: 316.625
  Hydrophobic surface: 439.651  Hydrophilic surface: 167.776
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.