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NCID-ZINC01761787

 MMsINC code: MMs02367738
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)Cc1ccc(N)cc1
InChI:   InChI=1/C7H9NO3S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5,8H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=30.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.09987  SlogP: 0.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803727  Sterimol/B1: 2.42406  Sterimol/B2: 2.57059  Sterimol/B3: 3.51979
  Sterimol/B4: 4.82268  Sterimol/L: 11.8475 
 
 Surface and Volume Properties
  Accessible surface: 354.612  Positive charged surface: 197.9  Negative charged surface: 156.712  Volume: 158.75
  Hydrophobic surface: 175.179  Hydrophilic surface: 179.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02367739
NCID-ZINC01761787