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IFLAB-ZINC04249825

 MMsINC code: MMs02030183
Type: Neutral
Formula: C13H10ClN5O2S
SMILES:   Clc1cc(NC(=O)CSc2n3C=CC(=O)Nc3nn2)ccc1
InChI:   InChI=1/C13H10ClN5O2S/c14-8-2-1-3-9(6-8)15-11(21)7-22-13-18-17-12-16-10(20)4-5-19(12)13/h1-6H,7H2,(H,15,21)(H,16,17,20)

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Potential Energy
Epot(MMFF94)=57.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.775 g/mol  logS: -5.45649  SlogP: 2.0851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108869  Sterimol/B1: 2.15284  Sterimol/B2: 2.50108  Sterimol/B3: 3.60768
  Sterimol/B4: 5.46025  Sterimol/L: 19.1719 
 
 Surface and Volume Properties
  Accessible surface: 545.476  Positive charged surface: 248.713  Negative charged surface: 296.762  Volume: 272.75
  Hydrophobic surface: 323.41  Hydrophilic surface: 222.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.