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ASINEX-ZINC00151073

 MMsINC code: MMs00082900
Type: Neutral
Formula: C12H14N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CCO)C2=O
InChI:   InChI=1/C12H14N2O2S/c15-6-5-14-7-13-11-10(12(14)16)8-3-1-2-4-9(8)17-11/h7,15H,1-6H2

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Potential Energy
Epot(MMFF94)=26.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -2.83302  SlogP: 1.73474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643568  Sterimol/B1: 2.85204  Sterimol/B2: 2.99566  Sterimol/B3: 3.25195
  Sterimol/B4: 5.78838  Sterimol/L: 13.2794 
 
 Surface and Volume Properties
  Accessible surface: 438.585  Positive charged surface: 323.724  Negative charged surface: 114.861  Volume: 227.125
  Hydrophobic surface: 342.068  Hydrophilic surface: 96.517
 
 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.