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ENAMINE-ZINC03185541

 MMsINC code: MMs01299259
Type: Neutral
Formula: C15H14O4S2
SMILES:   S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C15H14O4S2/c16-20(17,13-7-3-1-4-8-13)15(11-12-15)21(18,19)14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -4.06894  SlogP: 2.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160459  Sterimol/B1: 2.53031  Sterimol/B2: 3.70017  Sterimol/B3: 4.2533
  Sterimol/B4: 6.05992  Sterimol/L: 14.2167 
 
 Surface and Volume Properties
  Accessible surface: 496.496  Positive charged surface: 221.102  Negative charged surface: 275.395  Volume: 276.125
  Hydrophobic surface: 368.745  Hydrophilic surface: 127.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.