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PUBCHEM-ZINC01847575

 MMsINC code: MMs02824597
Type: Neutral
Formula: C14H23OPS2
SMILES:   S(P(=S)(OCC)CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H23OPS2/c1-6-15-16(17,7-2)18-13-10-8-12(9-11-13)14(3,4)5/h8-11H,6-7H2,1-5H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.443 g/mol  logS: -6.21176  SlogP: 5.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640996  Sterimol/B1: 3.47293  Sterimol/B2: 3.88757  Sterimol/B3: 3.88806
  Sterimol/B4: 5.44652  Sterimol/L: 16.5026 
 
 Surface and Volume Properties
  Accessible surface: 543.605  Positive charged surface: 318.583  Negative charged surface: 225.022  Volume: 300.75
  Hydrophobic surface: 361.874  Hydrophilic surface: 181.731
 
 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.