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ENAMINE-ZINC00055578

 MMsINC code: MMs01222641
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cccc1S(=O)(=O)\N=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H13NO4S2/c1-17-11-6-5-10(8-12(11)18-2)9-14-20(15,16)13-4-3-7-19-13/h3-9H,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.59848  SlogP: 2.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034296  Sterimol/B1: 1.969  Sterimol/B2: 3.31896  Sterimol/B3: 3.89202
  Sterimol/B4: 7.57047  Sterimol/L: 15.3265 
 
 Surface and Volume Properties
  Accessible surface: 543.523  Positive charged surface: 313.702  Negative charged surface: 229.821  Volume: 265.5
  Hydrophobic surface: 447.546  Hydrophilic surface: 95.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.