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ENAMINE-ZINC06087459

 MMsINC code: MMs01655754
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(CC)CC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O2S/c1-4-15(5-2)22-17(24)10-23-12-21-19-18(20(23)25)16(11-26-19)14-8-6-13(3)7-9-14/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -6.07758  SlogP: 4.14392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829429  Sterimol/B1: 2.39956  Sterimol/B2: 3.30417  Sterimol/B3: 5.24632
  Sterimol/B4: 8.54546  Sterimol/L: 16.6849 
 
 Surface and Volume Properties
  Accessible surface: 640.513  Positive charged surface: 400.109  Negative charged surface: 240.404  Volume: 356.375
  Hydrophobic surface: 523.391  Hydrophilic surface: 117.122
 
 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.