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IBS-ZINC01264251

 MMsINC code: MMs01765063
Type: Neutral
Formula: C23H20N2O3S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cc(cc2)C)c1cc(OC)ccc1
InChI:   InChI=1/C23H20N2O3S/c1-15-8-9-16-12-17(22(26)24-20(16)11-15)14-25(23(27)21-7-4-10-29-21)18-5-3-6-19(13-18)28-2/h3-13H,14H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.8856  SlogP: 5.43232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813198  Sterimol/B1: 2.374  Sterimol/B2: 3.68591  Sterimol/B3: 4.06259
  Sterimol/B4: 9.70628  Sterimol/L: 17.1482 
 
 Surface and Volume Properties
  Accessible surface: 632.851  Positive charged surface: 365.96  Negative charged surface: 261.668  Volume: 375.625
  Hydrophobic surface: 531.606  Hydrophilic surface: 101.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.