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PUBCHEM-ZINC06512308

 MMsINC code: MMs03777060
Type: Neutral
Formula: C9H7NO4S
SMILES:   S1(=O)C=C(OC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO4S/c11-10(12)8-3-1-7(2-4-8)9-5-15(13)6-14-9/h1-5H,6H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.224 g/mol  logS: -2.62264  SlogP: 1.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218302  Sterimol/B1: 2.48375  Sterimol/B2: 2.93395  Sterimol/B3: 2.98811
  Sterimol/B4: 4.93007  Sterimol/L: 12.6643 
 
 Surface and Volume Properties
  Accessible surface: 391.03  Positive charged surface: 189.011  Negative charged surface: 202.02  Volume: 180.75
  Hydrophobic surface: 217.603  Hydrophilic surface: 173.427
 
 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.