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ENAMINE-ZINC07004148

 MMsINC code: MMs01718789
Type: Neutral
Formula: C20H18N2O4S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C1CC(=O)N(C1)Cc1occc1
InChI:   InChI=1/C20H18N2O4S/c23-18-9-15(10-22(18)11-17-7-4-8-25-17)20(24)26-12-16-13-27-19(21-16)14-5-2-1-3-6-14/h1-8,13,15H,9-12H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -4.84811  SlogP: 4.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258762  Sterimol/B1: 3.48186  Sterimol/B2: 3.51234  Sterimol/B3: 3.86995
  Sterimol/B4: 5.08624  Sterimol/L: 22.0317 
 
 Surface and Volume Properties
  Accessible surface: 661.611  Positive charged surface: 362.552  Negative charged surface: 299.058  Volume: 351.5
  Hydrophobic surface: 559.409  Hydrophilic surface: 102.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.