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PUBCHEM-ZINC04116760

 MMsINC code: MMs03092710
Type: Neutral
Formula: C16H22N2OS
SMILES:   S=C(N(C)C1CC(CCC1O)C=C)Nc1ccccc1
InChI:   InChI=1/C16H22N2OS/c1-3-12-9-10-15(19)14(11-12)18(2)16(20)17-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3,(H,17,20)/t12-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=104.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.431 g/mol  logS: -4.207  SlogP: 3.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887334  Sterimol/B1: 2.20941  Sterimol/B2: 2.97059  Sterimol/B3: 5.49666
  Sterimol/B4: 6.32749  Sterimol/L: 15.5148 
 
 Surface and Volume Properties
  Accessible surface: 537.278  Positive charged surface: 353.254  Negative charged surface: 184.024  Volume: 293.375
  Hydrophobic surface: 409.981  Hydrophilic surface: 127.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.