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COMGENEX-ZINC04455164

 MMsINC code: MMs01139694
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)CCCCCC
InChI:   InChI=1/C19H25N3O2S/c1-3-4-5-6-11-22(14-17(23)21-19-20-10-12-25-19)18(24)16-9-7-8-15(2)13-16/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.44138  SlogP: 4.11272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532435  Sterimol/B1: 2.5559  Sterimol/B2: 4.31105  Sterimol/B3: 7.16073
  Sterimol/B4: 7.33259  Sterimol/L: 16.5078 
 
 Surface and Volume Properties
  Accessible surface: 655.117  Positive charged surface: 427.987  Negative charged surface: 227.129  Volume: 355
  Hydrophobic surface: 544.023  Hydrophilic surface: 111.094
 
 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.