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CHEMBRIDGE-ZINC04906428

 MMsINC code: MMs00810406
Type: Neutral
Formula: C21H19NO2S
SMILES:   S(C)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2OC(=O)CC
InChI:   InChI=1/C21H19NO2S/c1-3-20(23)24-19-6-4-5-16-10-12-17(22-21(16)19)11-7-15-8-13-18(25-2)14-9-15/h4-14H,3H2,1-2H3/b11-7+

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Potential Energy
Epot(MMFF94)=93.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -5.95031  SlogP: 5.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243227  Sterimol/B1: 2.0664  Sterimol/B2: 2.52289  Sterimol/B3: 3.82717
  Sterimol/B4: 10.0765  Sterimol/L: 18.4896 
 
 Surface and Volume Properties
  Accessible surface: 632.798  Positive charged surface: 329.666  Negative charged surface: 297.459  Volume: 343.625
  Hydrophobic surface: 524.56  Hydrophilic surface: 108.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.