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ENAMINE-ZINC06423566

 MMsINC code: MMs01663119
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)=O
InChI:   InChI=1/C16H18N2O5S2/c1-18(2)25(21,22)14-5-3-13(4-6-14)17-15(19)10-23-16(20)9-12-7-8-24-11-12/h3-8,11H,9-10H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=67.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.39182  SlogP: 1.72277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311543  Sterimol/B1: 2.37966  Sterimol/B2: 3.95018  Sterimol/B3: 4.36984
  Sterimol/B4: 4.8425  Sterimol/L: 20.9628 
 
 Surface and Volume Properties
  Accessible surface: 635.965  Positive charged surface: 377.735  Negative charged surface: 258.23  Volume: 331.375
  Hydrophobic surface: 497.675  Hydrophilic surface: 138.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.