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COMGENEX-ZINC04781365

 MMsINC code: MMs01160094
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1)CC1CCCCC1
InChI:   InChI=1/C19H23N3O2S/c23-17(21-19-20-11-12-25-19)14-22(13-15-7-3-1-4-8-15)18(24)16-9-5-2-6-10-16/h2,5-6,9-12,15H,1,3-4,7-8,13-14H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -5.06719  SlogP: 3.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115335  Sterimol/B1: 2.95372  Sterimol/B2: 3.64957  Sterimol/B3: 4.53217
  Sterimol/B4: 9.8413  Sterimol/L: 15.1424 
 
 Surface and Volume Properties
  Accessible surface: 614.92  Positive charged surface: 387.101  Negative charged surface: 227.819  Volume: 340.25
  Hydrophobic surface: 527.112  Hydrophilic surface: 87.808
 
 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.