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ASINEX-ZINC04154577

 MMsINC code: MMs00311295
Type: Neutral
Formula: C18H13N3O4S2
SMILES:   S1\C(=C\2/c3c(N(S(=O)(=O)c4ccc(cc4)C)C/2=O)cccc3)\C(=O)NC1=N
InChI:   InChI=1/C18H13N3O4S2/c1-10-6-8-11(9-7-10)27(24,25)21-13-5-3-2-4-12(13)14(17(21)23)15-16(22)20-18(19)26-15/h2-9H,1H3,(H2,19,20,22)/b15-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -6.06682  SlogP: 2.23939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118166  Sterimol/B1: 1.307  Sterimol/B2: 4.23788  Sterimol/B3: 4.72873
  Sterimol/B4: 10.5087  Sterimol/L: 15.9674 
 
 Surface and Volume Properties
  Accessible surface: 580.39  Positive charged surface: 284.019  Negative charged surface: 296.372  Volume: 330.625
  Hydrophobic surface: 333.478  Hydrophilic surface: 246.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.