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CHEMBRIDGE-ZINC04832431

 MMsINC code: MMs00795047
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(C(C(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S/c1-12-5-8-15(9-6-12)26-13(2)19(22)25-21-18(20)14-7-10-16(23-3)17(11-14)24-4/h5-11,13H,1-4H3,(H2,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=131.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -5.87796  SlogP: 3.35652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282779  Sterimol/B1: 3.3766  Sterimol/B2: 4.21462  Sterimol/B3: 4.31793
  Sterimol/B4: 5.23507  Sterimol/L: 21.3498 
 
 Surface and Volume Properties
  Accessible surface: 676.105  Positive charged surface: 451.186  Negative charged surface: 224.919  Volume: 355.875
  Hydrophobic surface: 511.41  Hydrophilic surface: 164.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.