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ENAMINE-ZINC03236557

 MMsINC code: MMs01322293
Type: Neutral
Formula: C18H13N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NNC1=CC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C18H13N3O2S2/c22-15-9-14(11-5-1-2-6-12(11)15)20-21-17(23)10-24-18-19-13-7-3-4-8-16(13)25-18/h1-9,20H,10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -6.35601  SlogP: 3.2466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00128958  Sterimol/B1: 2.37285  Sterimol/B2: 2.37724  Sterimol/B3: 2.67803
  Sterimol/B4: 6.49532  Sterimol/L: 21.3882 
 
 Surface and Volume Properties
  Accessible surface: 616.32  Positive charged surface: 296.081  Negative charged surface: 320.238  Volume: 324.875
  Hydrophobic surface: 432.558  Hydrophilic surface: 183.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.