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NCID-ZINC04809353

 MMsINC code: MMs02409356
Type: Neutral
Formula: C23H22N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1\N=C\c1cccc(CC=C)c1O)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O3S/c1-3-7-18-8-6-9-19(23(18)26)16-24-21-10-4-5-11-22(21)25-29(27,28)20-14-12-17(2)13-15-20/h3-6,8-16,25-26H,1,7H2,2H3/b24-16+

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Potential Energy
Epot(MMFF94)=96.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -6.24159  SlogP: 4.98049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122387  Sterimol/B1: 2.15753  Sterimol/B2: 2.31987  Sterimol/B3: 7.02626
  Sterimol/B4: 9.26472  Sterimol/L: 14.811 
 
 Surface and Volume Properties
  Accessible surface: 675.823  Positive charged surface: 386.482  Negative charged surface: 289.341  Volume: 386.25
  Hydrophobic surface: 531.49  Hydrophilic surface: 144.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.