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OTAVA-ZINC00387053

 MMsINC code: MMs02555023
Type: Neutral
Formula: C15H15NO2S2
SMILES:   S1CCN(S(=O)(=O)c2c3c4c(CCc4ccc3)cc2)C1
InChI:   InChI=1/C15H15NO2S2/c17-20(18,16-8-9-19-10-16)14-7-6-12-5-4-11-2-1-3-13(14)15(11)12/h1-3,6-7H,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -4.86834  SlogP: 2.63334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115244  Sterimol/B1: 2.4531  Sterimol/B2: 3.60111  Sterimol/B3: 5.1282
  Sterimol/B4: 7.20106  Sterimol/L: 12.8188 
 
 Surface and Volume Properties
  Accessible surface: 482.367  Positive charged surface: 273.841  Negative charged surface: 199.146  Volume: 268.625
  Hydrophobic surface: 370.524  Hydrophilic surface: 111.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.