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ENAMINE-ZINC06115237

 MMsINC code: MMs01658595
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(CCC)C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C20H23N3O2S/c1-4-8-13(2)22-16(24)11-23-12-21-19-17(20(23)25)14(3)18(26-19)15-9-6-5-7-10-15/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -6.04638  SlogP: 4.14392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426667  Sterimol/B1: 2.4089  Sterimol/B2: 2.8219  Sterimol/B3: 4.664
  Sterimol/B4: 7.89861  Sterimol/L: 18.8931 
 
 Surface and Volume Properties
  Accessible surface: 650.417  Positive charged surface: 398.348  Negative charged surface: 252.069  Volume: 357.875
  Hydrophobic surface: 512.263  Hydrophilic surface: 138.154
 
 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.