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CHEMBRIDGE-ZINC04754754

 MMsINC code: MMs00784401
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C19H22N2O4S/c1-3-25-18(23)14-8-10-21(11-9-14)19-20-17(22)16(26-19)12-13-4-6-15(24-2)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3/b16-12+

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Potential Energy
Epot(MMFF94)=66.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.17406  SlogP: 2.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384681  Sterimol/B1: 2.18145  Sterimol/B2: 4.18611  Sterimol/B3: 4.55485
  Sterimol/B4: 5.7418  Sterimol/L: 21.3356 
 
 Surface and Volume Properties
  Accessible surface: 652.658  Positive charged surface: 457.687  Negative charged surface: 194.971  Volume: 349.25
  Hydrophobic surface: 485.929  Hydrophilic surface: 166.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.