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ENAMINE-ZINC06087680

 MMsINC code: MMs01655910
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCc1ccc(cc1)C)C2=O
InChI:   InChI=1/C20H21N3O2S/c1-13-6-8-14(9-7-13)10-21-17(24)11-23-12-22-19-18(20(23)25)15-4-2-3-5-16(15)26-19/h6-9,12H,2-5,10-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.44995  SlogP: 3.63366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251902  Sterimol/B1: 2.79169  Sterimol/B2: 3.65269  Sterimol/B3: 3.8144
  Sterimol/B4: 6.07986  Sterimol/L: 20.0006 
 
 Surface and Volume Properties
  Accessible surface: 646.643  Positive charged surface: 420.604  Negative charged surface: 226.039  Volume: 345.125
  Hydrophobic surface: 532.838  Hydrophilic surface: 113.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.