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PUBCHEM-ZINC06385477

 MMsINC code: MMs03699725
Type: Ionized
Formula: C10H12NO4S2-
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)/p-1/b11-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.341 g/mol  logS: -3.44042  SlogP: 1.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283177  Sterimol/B1: 3.59808  Sterimol/B2: 4.23253  Sterimol/B3: 5.18902
  Sterimol/B4: 5.92907  Sterimol/L: 11.8256 
 
 Surface and Volume Properties
  Accessible surface: 470.008  Positive charged surface: 241.977  Negative charged surface: 228.03  Volume: 232
  Hydrophobic surface: 297.918  Hydrophilic surface: 172.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03699724
PUBCHEM-ZINC06385477