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NCID-ZINC01625578

 MMsINC code: MMs02272270
Type: Neutral
Formula: C12H8O2S
SMILES:   S1c2c(C=3OCC=CC=3C1=O)cccc2
InChI:   InChI=1/C12H8O2S/c13-12-9-5-3-7-14-11(9)8-4-1-2-6-10(8)15-12/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -3.57676  SlogP: 2.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174185  Sterimol/B1: 2.20801  Sterimol/B2: 2.73995  Sterimol/B3: 2.99673
  Sterimol/B4: 6.30639  Sterimol/L: 12.1311 
 
 Surface and Volume Properties
  Accessible surface: 387.827  Positive charged surface: 205.327  Negative charged surface: 182.5  Volume: 193.375
  Hydrophobic surface: 266.946  Hydrophilic surface: 120.881
 
 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.