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PUBCHEM-ZINC00571755

 MMsINC code: MMs02706990
Type: Neutral
Formula: C8H10N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N)C
InChI:   InChI=1/C8H10N2O3S/c1-14(12,13)10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)

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Potential Energy
Epot(MMFF94)=22.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.47498  SlogP: 0.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985673  Sterimol/B1: 2.2754  Sterimol/B2: 3.12844  Sterimol/B3: 4.43502
  Sterimol/B4: 4.46883  Sterimol/L: 12.5798 
 
 Surface and Volume Properties
  Accessible surface: 387.033  Positive charged surface: 207.946  Negative charged surface: 179.086  Volume: 180.125
  Hydrophobic surface: 188.757  Hydrophilic surface: 198.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.