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VITASM-ZINC04704600

 MMsINC code: MMs03959002
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(=O)(=O)(\C=C\C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h2-7H,1H3/b7-2+

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Potential Energy
Epot(MMFF94)=57.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -2.59573  SlogP: 1.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113854  Sterimol/B1: 2.37095  Sterimol/B2: 3.04491  Sterimol/B3: 4.75677
  Sterimol/B4: 5.13049  Sterimol/L: 13.1687 
 
 Surface and Volume Properties
  Accessible surface: 410.996  Positive charged surface: 167.465  Negative charged surface: 243.531  Volume: 187.5
  Hydrophobic surface: 255.835  Hydrophilic surface: 155.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.