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ENAMINE-ZINC06558761

 MMsINC code: MMs01673685
Type: Neutral
Formula: C17H17NO2S2
SMILES:   s1cccc1C(=O)CCC(=O)NC1CCSc2c1cccc2
InChI:   InChI=1/C17H17NO2S2/c19-14(16-6-3-10-21-16)7-8-17(20)18-13-9-11-22-15-5-2-1-4-12(13)15/h1-6,10,13H,7-9,11H2,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.57278  SlogP: 4.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046193  Sterimol/B1: 2.8363  Sterimol/B2: 3.21949  Sterimol/B3: 3.94425
  Sterimol/B4: 7.26231  Sterimol/L: 17.4624 
 
 Surface and Volume Properties
  Accessible surface: 564.084  Positive charged surface: 302.637  Negative charged surface: 261.447  Volume: 303.375
  Hydrophobic surface: 457.038  Hydrophilic surface: 107.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.