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APOLLO-ZINC00009880

 MMsINC code: MMs00042064
Type: Neutral
Formula: C13H8OS3
SMILES:   s1c(ccc1-c1sccc1)-c1sc(cc1)C=O
InChI:   InChI=1/C13H8OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -5.23312  SlogP: 5.0176  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.57103e-07  Sterimol/B1: 2.19067  Sterimol/B2: 2.19167  Sterimol/B3: 2.61566
  Sterimol/B4: 5.05779  Sterimol/L: 16.528 
 
 Surface and Volume Properties
  Accessible surface: 465.181  Positive charged surface: 191.778  Negative charged surface: 273.403  Volume: 238
  Hydrophobic surface: 402.353  Hydrophilic surface: 62.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.