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ENAMINE-ZINC03358080

 MMsINC code: MMs01394124
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCSc1ccccc1)C
InChI:   InChI=1/C19H22N2O2S2/c1-12-7-8-14-15(11-12)25-19(17(14)18(20)23)21-16(22)9-10-24-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,20,23)(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -6.10579  SlogP: 4.09264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014922  Sterimol/B1: 2.39828  Sterimol/B2: 3.001  Sterimol/B3: 3.13817
  Sterimol/B4: 8.60131  Sterimol/L: 20.1311 
 
 Surface and Volume Properties
  Accessible surface: 651.765  Positive charged surface: 406.193  Negative charged surface: 245.572  Volume: 351
  Hydrophobic surface: 463.344  Hydrophilic surface: 188.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.