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CHEMDIV-ZINC06902226

 MMsINC code: MMs01059784
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C18H19N3O4S/c1-12-13(2)21-25-18(12)14-7-8-16(24-3)17(10-14)26(22,23)20-11-15-6-4-5-9-19-15/h4-10,20H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.45131  SlogP: 3.10694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110472  Sterimol/B1: 2.08241  Sterimol/B2: 3.63746  Sterimol/B3: 6.15591
  Sterimol/B4: 6.77619  Sterimol/L: 18.133 
 
 Surface and Volume Properties
  Accessible surface: 619.005  Positive charged surface: 368.356  Negative charged surface: 250.649  Volume: 337.5
  Hydrophobic surface: 496.472  Hydrophilic surface: 122.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.