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PUBCHEM-ZINC03638762

 MMsINC code: MMs03030548
Type: Neutral
Formula: C11H17O2PS2
SMILES:   S(CC)c1ccc(OP(=S)(OCC)C)cc1
InChI:   InChI=1/C11H17O2PS2/c1-4-12-14(3,15)13-10-6-8-11(9-7-10)16-5-2/h6-9H,4-5H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.361 g/mol  logS: -4.24256  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368529  Sterimol/B1: 2.52603  Sterimol/B2: 2.77348  Sterimol/B3: 3.93065
  Sterimol/B4: 5.53774  Sterimol/L: 16.9222 
 
 Surface and Volume Properties
  Accessible surface: 507.889  Positive charged surface: 296.874  Negative charged surface: 211.015  Volume: 258
  Hydrophobic surface: 341.733  Hydrophilic surface: 166.156
 
 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.