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ASINEX-ZINC04945440

 MMsINC code: MMs00410463
Type: Neutral
Formula: C17H13N3O4S2
SMILES:   s1c2c(NC(=O)C=C2O)c(C#N)c1SCC(=O)Nc1ccccc1OC
InChI:   InChI=1/C17H13N3O4S2/c1-24-12-5-3-2-4-10(12)19-14(23)8-25-17-9(7-18)15-16(26-17)11(21)6-13(22)20-15/h2-6H,8H2,1H3,(H,19,23)(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=88.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -5.42634  SlogP: 3.21018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110424  Sterimol/B1: 2.33563  Sterimol/B2: 2.49225  Sterimol/B3: 3.30753
  Sterimol/B4: 8.58899  Sterimol/L: 19.1093 
 
 Surface and Volume Properties
  Accessible surface: 619.458  Positive charged surface: 349.771  Negative charged surface: 269.687  Volume: 326.625
  Hydrophobic surface: 359.562  Hydrophilic surface: 259.896
 
 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.