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PUBCHEM-ZINC02010940

 MMsINC code: MMs02849087
Type: Neutral
Formula: C8H8NO3PS
SMILES:   SP(Oc1ccc(cc1)C#N)(OC)=O
InChI:   InChI=1/C8H8NO3PS/c1-11-13(10,14)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3,(H,10,14)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=23.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.196 g/mol  logS: -2.76477  SlogP: 1.55118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417148  Sterimol/B1: 3.02353  Sterimol/B2: 3.14032  Sterimol/B3: 3.37153
  Sterimol/B4: 4.32688  Sterimol/L: 14.3899 
 
 Surface and Volume Properties
  Accessible surface: 410.468  Positive charged surface: 218.435  Negative charged surface: 192.033  Volume: 192.25
  Hydrophobic surface: 242.083  Hydrophilic surface: 168.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.