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PUBCHEM-ZINC05688470

 MMsINC code: MMs03348920
Type: Neutral
Formula: C13H21OPS2
SMILES:   S(P(=S)(OC)CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H21OPS2/c1-6-15(16,14-5)17-12-9-7-11(8-10-12)13(2,3)4/h7-10H,6H2,1-5H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.416 g/mol  logS: -5.88455  SlogP: 5.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760666  Sterimol/B1: 2.93484  Sterimol/B2: 3.62337  Sterimol/B3: 4.83579
  Sterimol/B4: 5.07875  Sterimol/L: 15.4117 
 
 Surface and Volume Properties
  Accessible surface: 512.652  Positive charged surface: 310.842  Negative charged surface: 201.81  Volume: 284.875
  Hydrophobic surface: 357.068  Hydrophilic surface: 155.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.