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NCID-ZINC01673059

 MMsINC code: MMs02309026
Type: Neutral
Formula: C13H10NO4S+
SMILES:   S(CC(=O)c1cc([N+](=O)[O-])ccc1)c1cc[o+]cc1
InChI:   InChI=1/C13H10NO4S/c15-13(9-19-12-4-6-18-7-5-12)10-2-1-3-11(8-10)14(16)17/h1-8H,9H2/q+1

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Potential Energy
Epot(MMFF94)=88.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -5.16866  SlogP: 3.4439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00354973  Sterimol/B1: 2.3737  Sterimol/B2: 2.3754  Sterimol/B3: 2.56341
  Sterimol/B4: 5.90635  Sterimol/L: 16.6934 
 
 Surface and Volume Properties
  Accessible surface: 478.68  Positive charged surface: 239.486  Negative charged surface: 239.194  Volume: 239.625
  Hydrophobic surface: 320.822  Hydrophilic surface: 157.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.