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ENAMINE-ZINC03599170

 MMsINC code: MMs01520765
Type: Neutral
Formula: C18H17N5OS
SMILES:   S(CC(=O)N(Cc1ccccc1)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C18H17N5OS/c1-22(11-13-7-3-2-4-8-13)16(24)12-25-18-21-20-17-19-14-9-5-6-10-15(14)23(17)18/h2-10H,11-12H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -5.73543  SlogP: 3.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480784  Sterimol/B1: 2.23324  Sterimol/B2: 3.42444  Sterimol/B3: 4.17171
  Sterimol/B4: 7.41816  Sterimol/L: 17.9121 
 
 Surface and Volume Properties
  Accessible surface: 604.69  Positive charged surface: 355.626  Negative charged surface: 249.064  Volume: 327
  Hydrophobic surface: 447.218  Hydrophilic surface: 157.472
 
 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.