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PUBCHEM-ZINC05598942

 MMsINC code: MMs03318918
Type: Neutral
Formula: C8H12NOPS
SMILES:   S(P(=O)(N)c1ccccc1)CC
InChI:   InChI=1/C8H12NOPS/c1-2-12-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,9,10)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=3.39206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.23 g/mol  logS: -2.44305  SlogP: 1.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629285  Sterimol/B1: 2.84086  Sterimol/B2: 3.41048  Sterimol/B3: 3.66232
  Sterimol/B4: 4.61254  Sterimol/L: 12.8568 
 
 Surface and Volume Properties
  Accessible surface: 392.975  Positive charged surface: 216.065  Negative charged surface: 176.91  Volume: 188.75
  Hydrophobic surface: 265.388  Hydrophilic surface: 127.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.