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ENAMINE-ZINC03172400

 MMsINC code: MMs01294694
Type: Neutral
Formula: C15H22N2O2S
SMILES:   S(CCC)c1nc2cc(C)c(cc2n1CC(O)CO)C
InChI:   InChI=1/C15H22N2O2S/c1-4-5-20-15-16-13-6-10(2)11(3)7-14(13)17(15)8-12(19)9-18/h6-7,12,18-19H,4-5,8-9H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.39347  SlogP: 2.77484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439952  Sterimol/B1: 2.87428  Sterimol/B2: 3.11973  Sterimol/B3: 3.28096
  Sterimol/B4: 9.65808  Sterimol/L: 15.2777 
 
 Surface and Volume Properties
  Accessible surface: 563.483  Positive charged surface: 385.899  Negative charged surface: 177.584  Volume: 295
  Hydrophobic surface: 410.316  Hydrophilic surface: 153.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.