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NCID-ZINC01580200

 MMsINC code: MMs02237851
Type: Neutral
Formula: C12H9NO3S
SMILES:   s1ccc(C)c1C(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H9NO3S/c1-8-6-7-17-12(8)11(14)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=69.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -4.21506  SlogP: 3.19572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172056  Sterimol/B1: 2.60395  Sterimol/B2: 2.76629  Sterimol/B3: 4.95799
  Sterimol/B4: 5.57619  Sterimol/L: 12.3246 
 
 Surface and Volume Properties
  Accessible surface: 422.569  Positive charged surface: 175.798  Negative charged surface: 246.771  Volume: 214.375
  Hydrophobic surface: 340.337  Hydrophilic surface: 82.232
 
 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.