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KEYORGANICS-ZINC01383518

MMsINC code: MMs02094737

Type: Neutral
Formula: C18H16O3S
SMILES:   S(CC(OC)=O)c1c2c(ccc1)C(CC2=O)c1ccccc1
InChI:   InChI=1/C18H16O3S/c1-21-17(20)11-22-16-9-5-8-13-14(10-15(19)18(13)16)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -4.82761  SlogP: 3.67  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818378  Sterimol/B1: 3.97782  Sterimol/B2: 4.3833  Sterimol/B3: 4.42383
  Sterimol/B4: 5.00649  Sterimol/L: 17.9172 
 
 Surface and Volume Properties
  Accessible surface: 550.98  Positive charged surface: 334.665  Negative charged surface: 216.315  Volume: 294.625
  Hydrophobic surface: 442.095  Hydrophilic surface: 108.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.