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ENAMINE-ZINC02642668

 MMsINC code: MMs01269845
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)NCc1ccccc1)NCc1ccccc1
InChI:   InChI=1/C19H19N5O2S2/c25-16(22-17(26)20-11-14-7-3-1-4-8-14)13-27-19-24-23-18(28-19)21-12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,23)(H2,20,22,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -6.67959  SlogP: 3.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220494  Sterimol/B1: 3.61745  Sterimol/B2: 3.61844  Sterimol/B3: 3.69505
  Sterimol/B4: 5.33468  Sterimol/L: 25.0213 
 
 Surface and Volume Properties
  Accessible surface: 730.784  Positive charged surface: 397.579  Negative charged surface: 333.205  Volume: 376.5
  Hydrophobic surface: 514.938  Hydrophilic surface: 215.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.