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ASINEX-ZINC00894496

 MMsINC code: MMs00210880
Type: Neutral
Formula: C17H13N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C17H13N3O4S/c1-20-12-8-4-2-6-10(12)15(21)14(17(20)22)16-18-11-7-3-5-9-13(11)25(23,24)19-16/h2-9,21H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.374 g/mol  logS: -4.28552  SlogP: 1.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601184  Sterimol/B1: 2.38223  Sterimol/B2: 2.57447  Sterimol/B3: 5.00813
  Sterimol/B4: 7.04182  Sterimol/L: 16.3458 
 
 Surface and Volume Properties
  Accessible surface: 540.232  Positive charged surface: 296.39  Negative charged surface: 243.842  Volume: 297.125
  Hydrophobic surface: 388.323  Hydrophilic surface: 151.909
 
 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.