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ENAMINE-ZINC06847564

 MMsINC code: MMs01704467
Type: Neutral
Formula: C20H22N2O3S2
SMILES:   s1c(CC)c(cc1C(OCC(=O)N(C(C)c1sc2c(n1)cccc2)C)=O)C
InChI:   InChI=1/C20H22N2O3S2/c1-5-15-12(2)10-17(26-15)20(24)25-11-18(23)22(4)13(3)19-21-14-8-6-7-9-16(14)27-19/h6-10,13H,5,11H2,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -4.92753  SlogP: 4.70049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060701  Sterimol/B1: 3.01545  Sterimol/B2: 3.49452  Sterimol/B3: 4.60275
  Sterimol/B4: 7.76785  Sterimol/L: 19.0471 
 
 Surface and Volume Properties
  Accessible surface: 694.969  Positive charged surface: 403.608  Negative charged surface: 291.361  Volume: 376
  Hydrophobic surface: 556.046  Hydrophilic surface: 138.923
 
 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.