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CHEMDIV-ZINC00258299

 MMsINC code: MMs00846947
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(CC1OCCC1)c1ccc(cc1N)C(O)=O
InChI:   InChI=1/C12H15NO5S/c13-10-6-8(12(14)15)3-4-11(10)19(16,17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,13H2,(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.91087  SlogP: 0.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659518  Sterimol/B1: 3.04112  Sterimol/B2: 3.55724  Sterimol/B3: 3.95659
  Sterimol/B4: 5.21348  Sterimol/L: 15.5766 
 
 Surface and Volume Properties
  Accessible surface: 474.14  Positive charged surface: 298.663  Negative charged surface: 175.477  Volume: 243.375
  Hydrophobic surface: 286.342  Hydrophilic surface: 187.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00846948
CHEMDIV-ZINC00258299