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IBS-ZINC05081402

 MMsINC code: MMs01921485
Type: Neutral
Formula: C17H15ClN6OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC=C)-c2nccnc2)ccc1
InChI:   InChI=1/C17H15ClN6OS/c1-2-8-24-16(14-10-19-6-7-20-14)22-23-17(24)26-11-15(25)21-13-5-3-4-12(18)9-13/h2-7,9-10H,1,8,11H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=91.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.867 g/mol  logS: -4.86566  SlogP: 3.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142558  Sterimol/B1: 2.15179  Sterimol/B2: 2.32189  Sterimol/B3: 3.40995
  Sterimol/B4: 7.93773  Sterimol/L: 20.8738 
 
 Surface and Volume Properties
  Accessible surface: 644.374  Positive charged surface: 376.019  Negative charged surface: 268.355  Volume: 341.25
  Hydrophobic surface: 461.96  Hydrophilic surface: 182.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.