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ENAMINE-ZINC06110733

 MMsINC code: MMs01656443
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(CCc3ccccc3)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O2S/c1-13(9-10-16-7-5-4-6-8-16)22-17(24)11-23-12-21-19-18(20(23)25)14(2)15(3)26-19/h4-8,12-13H,9-11H2,1-3H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.95153  SlogP: 3.61801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587238  Sterimol/B1: 2.14359  Sterimol/B2: 3.55805  Sterimol/B3: 4.04117
  Sterimol/B4: 7.57735  Sterimol/L: 19.4099 
 
 Surface and Volume Properties
  Accessible surface: 652.931  Positive charged surface: 392.572  Negative charged surface: 260.359  Volume: 358.125
  Hydrophobic surface: 539.495  Hydrophilic surface: 113.436
 
 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.