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PUBCHEM-ZINC05792576

 MMsINC code: MMs03387989
Type: Neutral
Formula: C11H9ClN4O2S
SMILES:   Clc1cc(\C=N\NC(=O)c2snnc2C)c(O)cc1
InChI:   InChI=1/C11H9ClN4O2S/c1-6-10(19-16-14-6)11(18)15-13-5-7-4-8(12)2-3-9(7)17/h2-5,17H,1H3,(H,15,18)/b13-5+

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Potential Energy
Epot(MMFF94)=71.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.738 g/mol  logS: -3.07107  SlogP: 1.96942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519564  Sterimol/B1: 2.28826  Sterimol/B2: 2.52134  Sterimol/B3: 2.63829
  Sterimol/B4: 6.03045  Sterimol/L: 15.9904 
 
 Surface and Volume Properties
  Accessible surface: 493.512  Positive charged surface: 261.097  Negative charged surface: 232.416  Volume: 242.875
  Hydrophobic surface: 343.599  Hydrophilic surface: 149.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.