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ASINEX-ZINC00894490

 MMsINC code: MMs00210879
Type: Neutral
Formula: C19H16N4O5S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C19H16N4O5S/c1-23-13-8-4-2-6-11(13)17(24)16(19(23)26)18(25)20-10-15-21-12-7-3-5-9-14(12)29(27,28)22-15/h2-9,24H,10H2,1H3,(H,20,25)(H,21,22)

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Potential Energy
Epot(MMFF94)=53.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.426 g/mol  logS: -4.45809  SlogP: 1.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116509  Sterimol/B1: 2.32311  Sterimol/B2: 4.66741  Sterimol/B3: 5.86267
  Sterimol/B4: 7.08716  Sterimol/L: 16.738 
 
 Surface and Volume Properties
  Accessible surface: 632.656  Positive charged surface: 345.307  Negative charged surface: 287.349  Volume: 344.125
  Hydrophobic surface: 423.064  Hydrophilic surface: 209.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.