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NCID-ZINC01765660

 MMsINC code: MMs02369546
Type: Neutral
Formula: C23H22O3S
SMILES:   S(OCCC=C(c1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H22O3S/c1-19-14-16-22(17-15-19)27(24,25)26-18-8-13-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-17H,8,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.492 g/mol  logS: -6.50063  SlogP: 5.03961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771586  Sterimol/B1: 2.89915  Sterimol/B2: 4.3903  Sterimol/B3: 5.08707
  Sterimol/B4: 7.78862  Sterimol/L: 16.6244 
 
 Surface and Volume Properties
  Accessible surface: 676.077  Positive charged surface: 359.837  Negative charged surface: 316.24  Volume: 371.125
  Hydrophobic surface: 596.921  Hydrophilic surface: 79.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.