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CHEMDIV-ZINC04636303

 MMsINC code: MMs00939317
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-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7279 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: 0.062995  Sterimol/B1: 2.55958  Sterimol/B2: 3.40488  Sterimol/B3: 4.18343
  Sterimol/B4: 5.62838  Sterimol/L: 15.5948 
 
 Surface and Volume Properties
  Accessible surface: 476.748  Positive charged surface: 298.102  Negative charged surface: 178.646  Volume: 242.75
  Hydrophobic surface: 286.085  Hydrophilic surface: 190.663
 
 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


MMs00939318
CHEMDIV-ZINC04636303