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PUBCHEM-ZINC06846698

 MMsINC code: MMs03874067
Type: Neutral
Formula: C18H24N2O2S2
SMILES:   s1c(ccc1C)C(\C=N/NS(=O)(=O)c1ccc(cc1)CC(C)C)C
InChI:   InChI=1/C18H24N2O2S2/c1-13(2)11-16-6-8-17(9-7-16)24(21,22)20-19-12-14(3)18-10-5-15(4)23-18/h5-10,12-14,20H,11H2,1-4H3/b19-12-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=96.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.534 g/mol  logS: -5.91552  SlogP: 4.32279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735924  Sterimol/B1: 2.01815  Sterimol/B2: 3.16664  Sterimol/B3: 4.49315
  Sterimol/B4: 10.0658  Sterimol/L: 16.2145 
 
 Surface and Volume Properties
  Accessible surface: 648.433  Positive charged surface: 373.312  Negative charged surface: 275.121  Volume: 348.5
  Hydrophobic surface: 492.121  Hydrophilic surface: 156.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.