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IBS-ZINC02347097

 MMsINC code: MMs01839181
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cc(cc2)C)CC(C)C
InChI:   InChI=1/C20H22N2O2S/c1-13(2)11-22(20(24)18-5-4-8-25-18)12-16-10-15-7-6-14(3)9-17(15)21-19(16)23/h4-10,13H,11-12H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.74211  SlogP: 4.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913555  Sterimol/B1: 2.66015  Sterimol/B2: 4.72553  Sterimol/B3: 5.01329
  Sterimol/B4: 5.82068  Sterimol/L: 15.8901 
 
 Surface and Volume Properties
  Accessible surface: 583.688  Positive charged surface: 337.809  Negative charged surface: 240.726  Volume: 339.375
  Hydrophobic surface: 457.501  Hydrophilic surface: 126.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.