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PUBCHEM-ZINC04702278

 MMsINC code: MMs03160441
Type: Neutral
Formula: C13H19NS
SMILES:   S=C=NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H19NS/c1-9(14-8-15)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12H,2-7H2,1H3/t9-,10-,11+,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -4.78954  SlogP: 3.6941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338533  Sterimol/B1: 2.18944  Sterimol/B2: 3.8313  Sterimol/B3: 3.86989
  Sterimol/B4: 6.72197  Sterimol/L: 11.3637 
 
 Surface and Volume Properties
  Accessible surface: 412.094  Positive charged surface: 269.925  Negative charged surface: 142.169  Volume: 224.25
  Hydrophobic surface: 289.058  Hydrophilic surface: 123.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.