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OTAVA-ZINC01933819

 MMsINC code: MMs02569506
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCCC)CC)c1NC(=O)C)C
InChI:   InChI=1/C18H28N2O2S/c1-5-7-10-20(6-2)18(22)16-14-9-8-12(3)11-15(14)23-17(16)19-13(4)21/h12H,5-11H2,1-4H3,(H,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -4.57492  SlogP: 4.09344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111308  Sterimol/B1: 2.40611  Sterimol/B2: 3.31876  Sterimol/B3: 4.90155
  Sterimol/B4: 11.0664  Sterimol/L: 14.8988 
 
 Surface and Volume Properties
  Accessible surface: 599.279  Positive charged surface: 420.111  Negative charged surface: 179.168  Volume: 342.125
  Hydrophobic surface: 481.675  Hydrophilic surface: 117.604
 
 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.