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NCID-ZINC01683629

 MMsINC code: MMs02317254
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(O)(=O)(=O)c1cc(N)c(cc1C)C
InChI:   InChI=1/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.47677  SlogP: 0.56664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475772  Sterimol/B1: 2.43224  Sterimol/B2: 3.37935  Sterimol/B3: 3.79821
  Sterimol/B4: 4.93352  Sterimol/L: 10.3778 
 
 Surface and Volume Properties
  Accessible surface: 371.938  Positive charged surface: 202.429  Negative charged surface: 169.508  Volume: 170.75
  Hydrophobic surface: 212.037  Hydrophilic surface: 159.901
 
 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


MMs02317255
NCID-ZINC01683629