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PUBCHEM-ZINC01111660

 MMsINC code: MMs02772243
Type: Neutral
Formula: C23H19NO5S
SMILES:   S(=O)(=O)(\C(=C\c1oc(cc1)-c1ccc(cc1)C(OCC)=O)\C#N)c1ccc(cc1)
C
InChI:   InChI=1/C23H19NO5S/c1-3-28-23(25)18-8-6-17(7-9-18)22-13-10-19(29-22)14-21(15-24)30(26,27)20-11-4-16(2)5-12-20/h4-14H,3H2,1-2H3/b21-14+

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Potential Energy
Epot(MMFF94)=73.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -7.57182  SlogP: 4.7701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417816  Sterimol/B1: 3.34422  Sterimol/B2: 4.37327  Sterimol/B3: 5.29984
  Sterimol/B4: 6.97711  Sterimol/L: 21.5205 
 
 Surface and Volume Properties
  Accessible surface: 705.879  Positive charged surface: 377.651  Negative charged surface: 328.227  Volume: 389.5
  Hydrophobic surface: 545.244  Hydrophilic surface: 160.635
 
 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.