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IFLAB-ZINC02685049

 MMsINC code: MMs01993081
Type: Neutral
Formula: C20H16N2O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C20H16N2O3S/c1-12-11-13-5-2-3-8-17(13)22(12)26(24,25)18-10-9-16-19-14(18)6-4-7-15(19)20(23)21-16/h2-10,12H,11H2,1H3,(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.83575  SlogP: 3.54537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177602  Sterimol/B1: 2.42594  Sterimol/B2: 3.29616  Sterimol/B3: 5.12705
  Sterimol/B4: 7.9318  Sterimol/L: 13.9229 
 
 Surface and Volume Properties
  Accessible surface: 547.614  Positive charged surface: 289.358  Negative charged surface: 248.458  Volume: 318.75
  Hydrophobic surface: 400.584  Hydrophilic surface: 147.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.