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PUBCHEM-ZINC02860676

 MMsINC code: MMs02943835
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1cc(OC)c(OC)cc1)c1ccccc1OC
InChI:   InChI=1/C18H19N3O5S/c1-24-14-9-8-12(10-16(14)26-3)13-11-21(20-18(13)19)27(22,23)17-7-5-4-6-15(17)25-2/h4-11H,1-3H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -4.37154  SlogP: 2.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576753  Sterimol/B1: 2.34119  Sterimol/B2: 3.77009  Sterimol/B3: 4.18633
  Sterimol/B4: 7.67362  Sterimol/L: 16.2154 
 
 Surface and Volume Properties
  Accessible surface: 617.893  Positive charged surface: 412.086  Negative charged surface: 205.808  Volume: 345
  Hydrophobic surface: 451.454  Hydrophilic surface: 166.439
 
 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.