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ENAMINE-ZINC03172336

 MMsINC code: MMs01294669
Type: Neutral
Formula: C15H22N2OS
SMILES:   S(CCC)c1nc2cc(C)c(cc2n1CC(O)C)C
InChI:   InChI=1/C15H22N2OS/c1-5-6-19-15-16-13-7-10(2)11(3)8-14(13)17(15)9-12(4)18/h7-8,12,18H,5-6,9H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=36.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -4.92322  SlogP: 3.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470652  Sterimol/B1: 3.06021  Sterimol/B2: 3.14842  Sterimol/B3: 3.30939
  Sterimol/B4: 8.68738  Sterimol/L: 15.2798 
 
 Surface and Volume Properties
  Accessible surface: 552.191  Positive charged surface: 381.035  Negative charged surface: 171.156  Volume: 286.375
  Hydrophobic surface: 424.611  Hydrophilic surface: 127.58
 
 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.