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IFLAB-ZINC02671174

 MMsINC code: MMs01992938
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NCCO)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C10H13NO5S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=23.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.15019  SlogP: -0.03618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155346  Sterimol/B1: 2.47962  Sterimol/B2: 3.49444  Sterimol/B3: 4.23553
  Sterimol/B4: 6.63201  Sterimol/L: 13.0213 
 
 Surface and Volume Properties
  Accessible surface: 445.017  Positive charged surface: 263.329  Negative charged surface: 181.688  Volume: 217.75
  Hydrophobic surface: 228.672  Hydrophilic surface: 216.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01992939
IFLAB-ZINC02671174