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KEYORGANICS-ZINC01398496

 MMsINC code: MMs02104886
Type: Neutral
Formula: C14H14O2S3
SMILES:   s1c2S(=O)(=O)CCC(Sc3ccc(cc3)C)c2cc1
InChI:   InChI=1/C14H14O2S3/c1-10-2-4-11(5-3-10)18-13-7-9-19(15,16)14-12(13)6-8-17-14/h2-6,8,13H,7,9H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.462 g/mol  logS: -5.10441  SlogP: 4.16282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586143  Sterimol/B1: 2.45655  Sterimol/B2: 3.9257  Sterimol/B3: 4.13703
  Sterimol/B4: 5.27288  Sterimol/L: 14.9852 
 
 Surface and Volume Properties
  Accessible surface: 494.757  Positive charged surface: 217.24  Negative charged surface: 277.518  Volume: 268
  Hydrophobic surface: 400.562  Hydrophilic surface: 94.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.