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PUBCHEM-ZINC06482034

 MMsINC code: MMs03758402
Type: Neutral
Formula: C9H11NO4S2
SMILES:   S(S(O)(=O)=O)C\C(=N\OC)\c1ccccc1
InChI:   InChI=1/C9H11NO4S2/c1-14-10-9(7-15-16(11,12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13)/b10-9-

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Potential Energy
Epot(MMFF94)=39.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.322 g/mol  logS: -3.04169  SlogP: 1.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148216  Sterimol/B1: 2.41032  Sterimol/B2: 2.85137  Sterimol/B3: 4.14277
  Sterimol/B4: 6.97706  Sterimol/L: 12.9846 
 
 Surface and Volume Properties
  Accessible surface: 440.982  Positive charged surface: 245.679  Negative charged surface: 195.303  Volume: 214.75
  Hydrophobic surface: 289.76  Hydrophilic surface: 151.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03758403
PUBCHEM-ZINC06482034