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CHEMDIV-ZINC06818156

 MMsINC code: MMs01041686
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S1c2n(N=C1NC(=O)c1ccc(OCC(C)C)cc1)c(nn2)C
InChI:   InChI=1/C15H17N5O2S/c1-9(2)8-22-12-6-4-11(5-7-12)13(21)16-14-19-20-10(3)17-18-15(20)23-14/h4-7,9H,8H2,1-3H3,(H,16,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -4.41751  SlogP: 2.27612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129755  Sterimol/B1: 2.01969  Sterimol/B2: 2.924  Sterimol/B3: 3.20311
  Sterimol/B4: 7.0585  Sterimol/L: 19.0853 
 
 Surface and Volume Properties
  Accessible surface: 588.262  Positive charged surface: 339.079  Negative charged surface: 249.183  Volume: 301.125
  Hydrophobic surface: 410.83  Hydrophilic surface: 177.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.