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IFLAB-ZINC04139270

 MMsINC code: MMs02021527
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C18H28N2O2S/c1-14(19-18(21)15-6-3-2-4-7-15)17(16-8-5-13-23-16)20-9-11-22-12-10-20/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,19,21)/t14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -3.70878  SlogP: 3.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233423  Sterimol/B1: 2.11409  Sterimol/B2: 2.96093  Sterimol/B3: 6.97189
  Sterimol/B4: 7.8134  Sterimol/L: 13.2965 
 
 Surface and Volume Properties
  Accessible surface: 568.623  Positive charged surface: 417.271  Negative charged surface: 151.351  Volume: 338.625
  Hydrophobic surface: 517.158  Hydrophilic surface: 51.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021528
IFLAB-ZINC04139270