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ASINEX-ZINC01994147

 MMsINC code: MMs00260363
Type: Neutral
Formula: C13H16N4O2S
SMILES:   S(CC(=O)c1ccc(OC(C)C)cc1)c1nc([nH]n1)N
InChI:   InChI=1/C13H16N4O2S/c1-8(2)19-10-5-3-9(4-6-10)11(18)7-20-13-15-12(14)16-17-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -4.73319  SlogP: 2.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167265  Sterimol/B1: 2.24076  Sterimol/B2: 3.8903  Sterimol/B3: 4.20503
  Sterimol/B4: 4.24528  Sterimol/L: 19.0813 
 
 Surface and Volume Properties
  Accessible surface: 540.076  Positive charged surface: 334.742  Negative charged surface: 205.334  Volume: 267.625
  Hydrophobic surface: 257.612  Hydrophilic surface: 282.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.