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PUBCHEM-ZINC02019744

 MMsINC code: MMs02855369
Type: Neutral
Formula: C8H12NO3PS
SMILES:   SP(Oc1cc(C)c(N)cc1)(OC)=O
InChI:   InChI=1/C8H12NO3PS/c1-6-5-7(3-4-8(6)9)12-13(10,14)11-2/h3-5H,9H2,1-2H3,(H,10,14)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.228 g/mol  logS: -2.29519  SlogP: 1.57012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404493  Sterimol/B1: 2.33369  Sterimol/B2: 3.0647  Sterimol/B3: 3.18457
  Sterimol/B4: 6.05965  Sterimol/L: 13.1583 
 
 Surface and Volume Properties
  Accessible surface: 424.071  Positive charged surface: 260.356  Negative charged surface: 163.715  Volume: 198.5
  Hydrophobic surface: 280.771  Hydrophilic surface: 143.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.