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ASINEX-ZINC02744720

 MMsINC code: MMs00277354
Type: Neutral
Formula: C8H7N3O4S
SMILES:   S(=O)(=O)(NCC#N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7N3O4S/c9-5-6-10-16(14,15)8-3-1-7(2-4-8)11(12)13/h1-4,10H,6H2

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Potential Energy
Epot(MMFF94)=25.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.227 g/mol  logS: -2.39046  SlogP: 0.396684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131627  Sterimol/B1: 3.24151  Sterimol/B2: 3.31916  Sterimol/B3: 4.54475
  Sterimol/B4: 4.56393  Sterimol/L: 13.3338 
 
 Surface and Volume Properties
  Accessible surface: 408.658  Positive charged surface: 162.321  Negative charged surface: 246.337  Volume: 190
  Hydrophobic surface: 151.808  Hydrophilic surface: 256.85
 
 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.