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ASINEX-ZINC00051842

 MMsINC code: MMs00065342
Type: Neutral
Formula: C16H17N5O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C16H17N5O2S/c22-13(17-8-10-4-3-7-23-10)9-24-16-19-15-14(20-21-16)11-5-1-2-6-12(11)18-15/h1-2,5-6,10H,3-4,7-9H2,(H,17,22)(H,18,19,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.411 g/mol  logS: -5.64117  SlogP: 1.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122554  Sterimol/B1: 2.44391  Sterimol/B2: 2.79699  Sterimol/B3: 3.38789
  Sterimol/B4: 6.20543  Sterimol/L: 21.0729 
 
 Surface and Volume Properties
  Accessible surface: 611.157  Positive charged surface: 383.282  Negative charged surface: 222.032  Volume: 307.25
  Hydrophobic surface: 425.096  Hydrophilic surface: 186.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.