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COMGENEX-ZINC04780328

 MMsINC code: MMs01159491
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCC(C)C)C
InChI:   InChI=1/C19H25N3O2S/c1-13(2)9-10-22(18(24)16-7-5-14(3)6-8-16)12-17(23)21-19-20-11-15(4)25-19/h5-8,11,13H,9-10,12H2,1-4H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.23955  SlogP: 3.88694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814699  Sterimol/B1: 2.31372  Sterimol/B2: 3.34038  Sterimol/B3: 3.99098
  Sterimol/B4: 11.7889  Sterimol/L: 16.411 
 
 Surface and Volume Properties
  Accessible surface: 654.604  Positive charged surface: 415.819  Negative charged surface: 238.785  Volume: 353.875
  Hydrophobic surface: 532.171  Hydrophilic surface: 122.433
 
 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.