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NIH-ZINC04035301

 MMsINC code: MMs02527723
Type: Neutral
Formula: C19H25N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(OC)ccc1OC)c1c(noc1C)C
InChI:   InChI=1/C19H25N3O6S/c1-12-18(13(2)28-21-12)29(24,25)22-9-7-14(8-10-22)19(23)20-16-11-15(26-3)5-6-17(16)27-4/h5-6,11,14H,7-10H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=89.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.49 g/mol  logS: -2.97762  SlogP: 2.34804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592135  Sterimol/B1: 2.41242  Sterimol/B2: 3.7408  Sterimol/B3: 5.61079
  Sterimol/B4: 7.1444  Sterimol/L: 18.35 
 
 Surface and Volume Properties
  Accessible surface: 672.312  Positive charged surface: 453.947  Negative charged surface: 218.365  Volume: 377.125
  Hydrophobic surface: 554.327  Hydrophilic surface: 117.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.