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OTAVA-ZINC01933826

 MMsINC code: MMs02569513
Type: Neutral
Formula: C18H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CC=C)CC=C)c1NC(=O)C)C
InChI:   InChI=1/C18H24N2O2S/c1-5-9-20(10-6-2)18(22)16-14-8-7-12(3)11-15(14)23-17(16)19-13(4)21/h5-6,12H,1-2,7-11H2,3-4H3,(H,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.19597  SlogP: 3.64544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154338  Sterimol/B1: 4.23636  Sterimol/B2: 4.59804  Sterimol/B3: 6.26112
  Sterimol/B4: 7.29993  Sterimol/L: 13.2461 
 
 Surface and Volume Properties
  Accessible surface: 586.392  Positive charged surface: 365.258  Negative charged surface: 221.134  Volume: 331.75
  Hydrophobic surface: 406.593  Hydrophilic surface: 179.799
 
 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.