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ENAMINE-ZINC03347966

 MMsINC code: MMs01387580
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3c(n(nc3C)-c3ccccc3)C)c2cc1
InChI:   InChI=1/C19H17N5OS2/c1-12-17(13(2)24(23-12)14-6-4-3-5-7-14)22-16(25)10-27-19-15-8-9-26-18(15)20-11-21-19/h3-9,11H,10H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -6.66245  SlogP: 4.22464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439332  Sterimol/B1: 2.2242  Sterimol/B2: 2.29018  Sterimol/B3: 5.42627
  Sterimol/B4: 7.11698  Sterimol/L: 20.9301 
 
 Surface and Volume Properties
  Accessible surface: 659.896  Positive charged surface: 360.144  Negative charged surface: 293.96  Volume: 356.375
  Hydrophobic surface: 506.566  Hydrophilic surface: 153.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.