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PUBCHEM-ZINC00028518

 MMsINC code: MMs02627226
Type: Neutral
Formula: C11H14ClN3O2S
SMILES:   Clc1ccc(NC(=S)NN(C)C)cc1C(OC)=O
InChI:   InChI=1/C11H14ClN3O2S/c1-15(2)14-11(18)13-7-4-5-9(12)8(6-7)10(16)17-3/h4-6H,1-3H3,(H2,13,14,18)

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Potential Energy
Epot(MMFF94)=87.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.771 g/mol  logS: -3.35215  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048467  Sterimol/B1: 3.66041  Sterimol/B2: 3.82357  Sterimol/B3: 5.21234
  Sterimol/B4: 5.30262  Sterimol/L: 13.5874 
 
 Surface and Volume Properties
  Accessible surface: 507.959  Positive charged surface: 340.585  Negative charged surface: 167.374  Volume: 250.625
  Hydrophobic surface: 399.394  Hydrophilic surface: 108.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.