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PUBCHEM-ZINC06385477

 MMsINC code: MMs03699724
Type: Neutral
Formula: C10H13NO4S2
SMILES:   S(S(O)(=O)=O)C\C(=N\OCC)\c1ccccc1
InChI:   InChI=1/C10H13NO4S2/c1-2-15-11-10(8-16-17(12,13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-

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Potential Energy
Epot(MMFF94)=37.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.349 g/mol  logS: -3.3689  SlogP: 1.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156556  Sterimol/B1: 2.28818  Sterimol/B2: 3.28784  Sterimol/B3: 3.68013
  Sterimol/B4: 8.56636  Sterimol/L: 12.9388 
 
 Surface and Volume Properties
  Accessible surface: 472.514  Positive charged surface: 257.306  Negative charged surface: 215.207  Volume: 234.125
  Hydrophobic surface: 299.136  Hydrophilic surface: 173.378
 
 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


MMs03699725
PUBCHEM-ZINC06385477