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IFLAB-ZINC04585746

 MMsINC code: MMs02063861
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccccc1S(=O)(=O)CC)C
InChI:   InChI=1/C19H20N2O3S2/c1-3-26(23,24)17-7-5-4-6-14(17)18(22)21-19-15(11-20)13-9-8-12(2)10-16(13)25-19/h4-7,12H,3,8-10H2,1-2H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -5.74274  SlogP: 3.79042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029057  Sterimol/B1: 2.0652  Sterimol/B2: 2.4665  Sterimol/B3: 4.22245
  Sterimol/B4: 9.97263  Sterimol/L: 17.0866 
 
 Surface and Volume Properties
  Accessible surface: 610.816  Positive charged surface: 357.981  Negative charged surface: 252.835  Volume: 347.625
  Hydrophobic surface: 441.9  Hydrophilic surface: 168.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.