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CHEMBRIDGE-ZINC04865530

 MMsINC code: MMs00804743
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1cc(CC(C)C)c(C(O)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H19NO3S/c1-12(2)10-14-11-23-17(16(14)18(21)22)19-15(20)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,19,20)(H,21,22)/b9-8+

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Potential Energy
Epot(MMFF94)=69.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.50123  SlogP: 4.29667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243192  Sterimol/B1: 2.4743  Sterimol/B2: 3.2762  Sterimol/B3: 4.69021
  Sterimol/B4: 5.70541  Sterimol/L: 18.9295 
 
 Surface and Volume Properties
  Accessible surface: 590.419  Positive charged surface: 319.544  Negative charged surface: 270.875  Volume: 316.5
  Hydrophobic surface: 431.901  Hydrophilic surface: 158.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00804744
CHEMBRIDGE-ZINC04865530