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ENAMINE-ZINC05262881

 MMsINC code: MMs01604237
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)c1nc(C)c(n1CC(C)C)C
InChI:   InChI=1/C21H30N4O2S/c1-14(2)11-25-17(5)16(4)22-21(25)28-13-20(27)24(6)12-19(26)23-18-9-7-15(3)8-10-18/h7-10,14H,11-13H2,1-6H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=89.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -5.40071  SlogP: 3.91996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623199  Sterimol/B1: 2.57034  Sterimol/B2: 3.6008  Sterimol/B3: 5.77749
  Sterimol/B4: 8.31794  Sterimol/L: 19.5452 
 
 Surface and Volume Properties
  Accessible surface: 735.246  Positive charged surface: 507.836  Negative charged surface: 227.41  Volume: 404.75
  Hydrophobic surface: 597.835  Hydrophilic surface: 137.411
 
 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.