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PUBCHEM-ZINC03051813

 MMsINC code: MMs02986650
Type: Neutral
Formula: C14H14O2S2
SMILES:   s1c(ccc1C=O)CCCCc1sc(cc1)C=O
InChI:   InChI=1/C14H14O2S2/c15-9-13-7-5-11(17-13)3-1-2-4-12-6-8-14(10-16)18-12/h5-10H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -3.58422  SlogP: 3.99994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320256  Sterimol/B1: 2.4792  Sterimol/B2: 2.70014  Sterimol/B3: 3.53465
  Sterimol/B4: 5.02169  Sterimol/L: 17.9631 
 
 Surface and Volume Properties
  Accessible surface: 516.205  Positive charged surface: 286.127  Negative charged surface: 230.078  Volume: 256.5
  Hydrophobic surface: 389.526  Hydrophilic surface: 126.679
 
 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.