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OTAVA-ZINC02184754

 MMsINC code: MMs02579639
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C19H16N2O3S/c1-11-8-12(2)10-13(9-11)21-25(23,24)17-7-6-16-18-14(17)4-3-5-15(18)19(22)20-16/h3-10,21H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -6.19693  SlogP: 3.82314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286949  Sterimol/B1: 3.01581  Sterimol/B2: 3.70329  Sterimol/B3: 6.03106
  Sterimol/B4: 6.98347  Sterimol/L: 13.8867 
 
 Surface and Volume Properties
  Accessible surface: 565.921  Positive charged surface: 307.222  Negative charged surface: 250.964  Volume: 313.5
  Hydrophobic surface: 407.155  Hydrophilic surface: 158.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.