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CHEMDIV-ZINC00216011

 MMsINC code: MMs00841853
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C11H15NO4S/c1-8(2)9-3-5-10(6-4-9)17(15,16)12-7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=18.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.72306  SlogP: 1.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10048  Sterimol/B1: 3.09545  Sterimol/B2: 4.12002  Sterimol/B3: 4.36521
  Sterimol/B4: 4.77301  Sterimol/L: 13.8612 
 
 Surface and Volume Properties
  Accessible surface: 467.326  Positive charged surface: 266.003  Negative charged surface: 201.322  Volume: 229.625
  Hydrophobic surface: 239.23  Hydrophilic surface: 228.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00841854
CHEMDIV-ZINC00216011