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KEYORGANICS-ZINC01389745

 MMsINC code: MMs02098759
Type: Neutral
Formula: C7H8ClN3O2S
SMILES:   Clc1sc(NC(=O)C)c(c1)C(=O)NN
InChI:   InChI=1/C7H8ClN3O2S/c1-3(12)10-7-4(6(13)11-9)2-5(8)14-7/h2H,9H2,1H3,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=56.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.679 g/mol  logS: -2.83694  SlogP: 0.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127991  Sterimol/B1: 2.23767  Sterimol/B2: 2.51565  Sterimol/B3: 3.22484
  Sterimol/B4: 7.49443  Sterimol/L: 11.8505 
 
 Surface and Volume Properties
  Accessible surface: 401.811  Positive charged surface: 187.391  Negative charged surface: 214.421  Volume: 184.5
  Hydrophobic surface: 236.282  Hydrophilic surface: 165.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.