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ASINEX-ZINC00282106

 MMsINC code: MMs00107560
Type: Neutral
Formula: C12H9NO3S
SMILES:   s1c(ccc1C(=O)C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=65.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -4.68923  SlogP: 3.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473909  Sterimol/B1: 2.19362  Sterimol/B2: 2.51236  Sterimol/B3: 2.57135
  Sterimol/B4: 5.35411  Sterimol/L: 15.0658 
 
 Surface and Volume Properties
  Accessible surface: 438.175  Positive charged surface: 170.283  Negative charged surface: 267.892  Volume: 216.5
  Hydrophobic surface: 314.092  Hydrophilic surface: 124.083
 
 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.