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PUBCHEM-ZINC02387301

 MMsINC code: MMs02886678
Type: Neutral
Formula: C14H8O2S3
SMILES:   s1c(ccc1-c1sc(cc1)C=O)-c1sc(cc1)C=O
InChI:   InChI=1/C14H8O2S3/c15-7-9-1-3-11(17-9)13-5-6-14(19-13)12-4-2-10(8-16)18-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -5.39215  SlogP: 4.8301  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.46194e-07  Sterimol/B1: 2.19164  Sterimol/B2: 2.19214  Sterimol/B3: 2.39567
  Sterimol/B4: 5.14965  Sterimol/L: 17.5624 
 
 Surface and Volume Properties
  Accessible surface: 495.922  Positive charged surface: 213.694  Negative charged surface: 282.228  Volume: 255.75
  Hydrophobic surface: 369.991  Hydrophilic surface: 125.931
 
 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.