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ASINEX-ZINC02902946

 MMsINC code: MMs00280747
Type: Neutral
Formula: C17H15N3O5S
SMILES:   S1(=O)(=O)N=C(OCCNC(=O)C(=O)Nc2ccccc2)c2c1cccc2
InChI:   InChI=1/C17H15N3O5S/c21-15(16(22)19-12-6-2-1-3-7-12)18-10-11-25-17-13-8-4-5-9-14(13)26(23,24)20-17/h1-9H,10-11H2,(H,18,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.389 g/mol  logS: -4.43183  SlogP: 0.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639597  Sterimol/B1: 3.48556  Sterimol/B2: 3.75044  Sterimol/B3: 4.36945
  Sterimol/B4: 6.95717  Sterimol/L: 17.7126 
 
 Surface and Volume Properties
  Accessible surface: 623.995  Positive charged surface: 334.07  Negative charged surface: 289.925  Volume: 314.875
  Hydrophobic surface: 427.039  Hydrophilic surface: 196.956
 
 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.