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NCID-ZINC01733405

 MMsINC code: MMs02355891
Type: Neutral
Formula: C11H16S
SMILES:   S(C(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C11H16S/c1-4-10(3)12-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.73639  SlogP: 3.88562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874268  Sterimol/B1: 2.46885  Sterimol/B2: 2.9031  Sterimol/B3: 4.47672
  Sterimol/B4: 4.93849  Sterimol/L: 13.1222 
 
 Surface and Volume Properties
  Accessible surface: 413.286  Positive charged surface: 254.337  Negative charged surface: 158.95  Volume: 197.875
  Hydrophobic surface: 348.464  Hydrophilic surface: 64.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.