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ASINEX-ZINC00030996

 MMsINC code: MMs00060397
Type: Neutral
Formula: C9H10N2O2S2
SMILES:   s1c2cc(ccc2nc1NS(=O)(=O)C)C
InChI:   InChI=1/C9H10N2O2S2/c1-6-3-4-7-8(5-6)14-9(10-7)11-15(2,12)13/h3-5H,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=0.962982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -2.98363  SlogP: 1.97622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435685  Sterimol/B1: 3.0481  Sterimol/B2: 3.74567  Sterimol/B3: 3.84486
  Sterimol/B4: 4.38186  Sterimol/L: 13.6119 
 
 Surface and Volume Properties
  Accessible surface: 426.245  Positive charged surface: 208.543  Negative charged surface: 217.702  Volume: 201.125
  Hydrophobic surface: 311.378  Hydrophilic surface: 114.867
 
 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.