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SPECS-ZINC02762584

 MMsINC code: MMs03936342
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cccc1C(=O)Nc1c(n(nc1C)Cc1cc(Oc2ccccc2)ccc1)C
InChI:   InChI=1/C23H21N3O2S/c1-16-22(24-23(27)21-12-7-13-29-21)17(2)26(25-16)15-18-8-6-11-20(14-18)28-19-9-4-3-5-10-19/h3-14H,15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.66898  SlogP: 5.92074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702172  Sterimol/B1: 2.29407  Sterimol/B2: 2.93289  Sterimol/B3: 6.2213
  Sterimol/B4: 7.97947  Sterimol/L: 20.1976 
 
 Surface and Volume Properties
  Accessible surface: 692.971  Positive charged surface: 374.492  Negative charged surface: 318.479  Volume: 386.25
  Hydrophobic surface: 636.172  Hydrophilic surface: 56.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.