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ASINEX-ZINC00646770

 MMsINC code: MMs00144993
Type: Neutral
Formula: C22H17N3O4S
SMILES:   S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C22H17N3O4S/c1-29-19-11-9-18(10-12-19)25(22(26)17-7-3-13-23-15-17)30(27,28)20-8-2-5-16-6-4-14-24-21(16)20/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.461 g/mol  logS: -4.67661  SlogP: 3.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219056  Sterimol/B1: 2.32889  Sterimol/B2: 3.35325  Sterimol/B3: 5.23815
  Sterimol/B4: 9.35474  Sterimol/L: 13.5318 
 
 Surface and Volume Properties
  Accessible surface: 604.106  Positive charged surface: 375.101  Negative charged surface: 223.068  Volume: 365.625
  Hydrophobic surface: 509.422  Hydrophilic surface: 94.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.