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IBS-ZINC02334233

 MMsINC code: MMs01835377
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cc(nc1C)-c1cn[nH]c1-c1cc(CCCC)c(O)cc1O
InChI:   InChI=1/C17H19N3O2S/c1-3-4-5-11-6-12(16(22)7-15(11)21)17-13(8-18-20-17)14-9-23-10(2)19-14/h6-9,21-22H,3-5H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.45543  SlogP: 4.26239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206834  Sterimol/B1: 2.33659  Sterimol/B2: 5.26383  Sterimol/B3: 5.9315
  Sterimol/B4: 6.4357  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 565.446  Positive charged surface: 363.4  Negative charged surface: 198.363  Volume: 311.875
  Hydrophobic surface: 403.185  Hydrophilic surface: 162.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.