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CHEMBRIDGE-ZINC00472509

 MMsINC code: MMs00627631
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1c2CCCCc2c2c1N=C(N(O)C2=O)C
InChI:   InChI=1/C11H12N2O2S/c1-6-12-10-9(11(14)13(6)15)7-4-2-3-5-8(7)16-10/h15H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=47.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -3.05602  SlogP: 2.52174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339799  Sterimol/B1: 2.93148  Sterimol/B2: 2.96559  Sterimol/B3: 3.86878
  Sterimol/B4: 4.81022  Sterimol/L: 12.9169 
 
 Surface and Volume Properties
  Accessible surface: 412.226  Positive charged surface: 266.014  Negative charged surface: 146.212  Volume: 209.375
  Hydrophobic surface: 318.846  Hydrophilic surface: 93.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.