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ASINEX-ZINC05027221

 MMsINC code: MMs00438637
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H20N4O3S/c1-4-24-16(23)12-8-19-17(21-15(12)18)25-9-14(22)20-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -5.28278  SlogP: 2.58314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154523  Sterimol/B1: 2.4803  Sterimol/B2: 2.64766  Sterimol/B3: 3.70869
  Sterimol/B4: 7.84843  Sterimol/L: 20.0275 
 
 Surface and Volume Properties
  Accessible surface: 651.63  Positive charged surface: 438.524  Negative charged surface: 213.106  Volume: 333.125
  Hydrophobic surface: 434.539  Hydrophilic surface: 217.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.