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PUBCHEM-ZINC01196714

 MMsINC code: MMs02786364
Type: Neutral
Formula: C18H15N3O3S
SMILES:   S(=O)(=O)(n1nnc2c1cccc2)c1cc2c(cc(OCC)cc2)cc1
InChI:   InChI=1/C18H15N3O3S/c1-2-24-15-9-7-14-12-16(10-8-13(14)11-15)25(22,23)21-18-6-4-3-5-17(18)19-20-21/h3-12H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -5.35309  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777738  Sterimol/B1: 3.10117  Sterimol/B2: 3.67199  Sterimol/B3: 5.11021
  Sterimol/B4: 5.78038  Sterimol/L: 17.7628 
 
 Surface and Volume Properties
  Accessible surface: 577.467  Positive charged surface: 277.975  Negative charged surface: 288.675  Volume: 310.25
  Hydrophobic surface: 432.053  Hydrophilic surface: 145.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.