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NCID-ZINC01595016

 MMsINC code: MMs02249347
Type: Neutral
Formula: C14H15O2PS2
SMILES:   SP(=S)(Oc1cc(ccc1)C)Oc1cc(ccc1)C
InChI:   InChI=1/C14H15O2PS2/c1-11-5-3-7-13(9-11)15-17(18,19)16-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=70.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -6.31704  SlogP: 4.91554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340178  Sterimol/B1: 2.84846  Sterimol/B2: 3.07031  Sterimol/B3: 3.28419
  Sterimol/B4: 5.85304  Sterimol/L: 15.2222 
 
 Surface and Volume Properties
  Accessible surface: 516.543  Positive charged surface: 262.878  Negative charged surface: 253.666  Volume: 280.125
  Hydrophobic surface: 420.824  Hydrophilic surface: 95.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.