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CHEMDIV-ZINC07005323

 MMsINC code: MMs01070745
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S(=O)(=O)(N(Cc1occc1)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C18H20N2O5S/c1-12-13(2)19-25-18(12)14-7-8-16(23-4)17(10-14)26(21,22)20(3)11-15-6-5-9-24-15/h5-10H,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -4.38368  SlogP: 3.64714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198071  Sterimol/B1: 3.221  Sterimol/B2: 4.86949  Sterimol/B3: 5.43443
  Sterimol/B4: 6.38644  Sterimol/L: 15.1924 
 
 Surface and Volume Properties
  Accessible surface: 571.766  Positive charged surface: 347.86  Negative charged surface: 223.906  Volume: 341
  Hydrophobic surface: 473.28  Hydrophilic surface: 98.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.