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COMGENEX-ZINC05097143

 MMsINC code: MMs01174931
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CCCC)C
InChI:   InChI=1/C19H25N3O2S/c1-4-6-11-22(13-17(23)21-19-20-12-14(3)25-19)18(24)16-9-7-15(5-2)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.23955  SlogP: 3.89489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674751  Sterimol/B1: 3.20184  Sterimol/B2: 3.97328  Sterimol/B3: 7.32245
  Sterimol/B4: 7.34794  Sterimol/L: 15.9222 
 
 Surface and Volume Properties
  Accessible surface: 660.704  Positive charged surface: 431.067  Negative charged surface: 229.637  Volume: 355.25
  Hydrophobic surface: 537.454  Hydrophilic surface: 123.25
 
 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.