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ASINEX-ZINC04839150

 MMsINC code: MMs00376969
Type: Neutral
Formula: C13H9NO3S
SMILES:   s1cccc1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H9NO3S/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+

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Potential Energy
Epot(MMFF94)=66.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.56041  SlogP: 3.5524  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.95472e-07  Sterimol/B1: 2.17891  Sterimol/B2: 2.19109  Sterimol/B3: 2.56478
  Sterimol/B4: 5.88717  Sterimol/L: 16.3212 
 
 Surface and Volume Properties
  Accessible surface: 465.138  Positive charged surface: 162.875  Negative charged surface: 302.263  Volume: 228.5
  Hydrophobic surface: 346.659  Hydrophilic surface: 118.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.