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PUBCHEM-ZINC04851127

 MMsINC code: MMs03178642
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(OC)cc1OC)Cc1ccccc1
InChI:   InChI=1/C18H19N3O4S/c1-24-14-8-9-15(17(10-14)25-2)16-11-21(20-18(16)19)26(22,23)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.2652  SlogP: 2.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756055  Sterimol/B1: 2.369  Sterimol/B2: 4.14588  Sterimol/B3: 4.34231
  Sterimol/B4: 7.03082  Sterimol/L: 19.3842 
 
 Surface and Volume Properties
  Accessible surface: 631.598  Positive charged surface: 413.319  Negative charged surface: 218.279  Volume: 336.875
  Hydrophobic surface: 476.705  Hydrophilic surface: 154.893
 
 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.