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IBS-ZINC00350314

 MMsINC code: MMs01735120
Type: Neutral
Formula: C14H10O2S
SMILES:   S1C=C(OC(=O)C)c2c3c(ccc2)cccc13
InChI:   InChI=1/C14H10O2S/c1-9(15)16-12-8-17-13-7-3-5-10-4-2-6-11(12)14(10)13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -4.47297  SlogP: 3.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276979  Sterimol/B1: 2.79385  Sterimol/B2: 2.96896  Sterimol/B3: 4.54369
  Sterimol/B4: 5.31773  Sterimol/L: 13.172 
 
 Surface and Volume Properties
  Accessible surface: 427.833  Positive charged surface: 203.584  Negative charged surface: 213.545  Volume: 222.625
  Hydrophobic surface: 351.11  Hydrophilic surface: 76.723
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.