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CHEMDIV-ZINC06887456

 MMsINC code: MMs01053872
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C18H15N3O5S/c1-21-10-19-16-17(21)12-9-11(7-8-14(12)26-18(16)22)27(23,24)20-13-5-3-4-6-15(13)25-2/h3-10,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -5.02373  SlogP: 2.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230727  Sterimol/B1: 3.80662  Sterimol/B2: 3.93662  Sterimol/B3: 6.50195
  Sterimol/B4: 6.73103  Sterimol/L: 14.1425 
 
 Surface and Volume Properties
  Accessible surface: 579.51  Positive charged surface: 363.802  Negative charged surface: 215.708  Volume: 325.375
  Hydrophobic surface: 403.527  Hydrophilic surface: 175.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.