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CHEMBRIDGE-ZINC02817283

 MMsINC code: MMs00718176
Type: Neutral
Formula: C18H23NO3S
SMILES:   S(CCNC(=O)\C=C\c1cc2OCOc2cc1)C1CCCCC1
InChI:   InChI=1/C18H23NO3S/c20-18(19-10-11-23-15-4-2-1-3-5-15)9-7-14-6-8-16-17(12-14)22-13-21-16/h6-9,12,15H,1-5,10-11,13H2,(H,19,20)/b9-7+

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Potential Energy
Epot(MMFF94)=55.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -4.45495  SlogP: 3.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142698  Sterimol/B1: 3.01473  Sterimol/B2: 3.27595  Sterimol/B3: 3.31221
  Sterimol/B4: 5.28085  Sterimol/L: 21.9101 
 
 Surface and Volume Properties
  Accessible surface: 621.118  Positive charged surface: 422.967  Negative charged surface: 198.151  Volume: 325.5
  Hydrophobic surface: 487.33  Hydrophilic surface: 133.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.