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PUBCHEM-ZINC02165044

 MMsINC code: MMs02878596
Type: Neutral
Formula: C9H11NO5S2
SMILES:   S(CCCS(O)(=O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H11NO5S2/c11-10(12)8-4-1-2-5-9(8)16-6-3-7-17(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=52.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.321 g/mol  logS: -3.41883  SlogP: 1.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210552  Sterimol/B1: 3.04543  Sterimol/B2: 3.04871  Sterimol/B3: 3.19642
  Sterimol/B4: 6.08407  Sterimol/L: 14.9457 
 
 Surface and Volume Properties
  Accessible surface: 460.323  Positive charged surface: 201.994  Negative charged surface: 258.329  Volume: 219.25
  Hydrophobic surface: 240.592  Hydrophilic surface: 219.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02878597
PUBCHEM-ZINC02165044