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ENAMINE-ZINC04735813

 MMsINC code: MMs01551341
Type: Neutral
Formula: C18H17NO4S
SMILES:   S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1C)c1ccccc1
InChI:   InChI=1/C18H17NO4S/c1-11-9-17-15(18(12(2)20)13(3)23-17)10-16(11)19-24(21,22)14-7-5-4-6-8-14/h4-10,19H,1-3H3

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Potential Energy
Epot(MMFF94)=62.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -5.27818  SlogP: 4.05304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225834  Sterimol/B1: 2.31906  Sterimol/B2: 3.94536  Sterimol/B3: 4.79917
  Sterimol/B4: 7.99098  Sterimol/L: 13.9503 
 
 Surface and Volume Properties
  Accessible surface: 557.988  Positive charged surface: 283.31  Negative charged surface: 271.883  Volume: 311.5
  Hydrophobic surface: 443.577  Hydrophilic surface: 114.411
 
 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.