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PUBCHEM-ZINC03870381

 MMsINC code: MMs03079534
Type: Neutral
Formula: C14H19NO5S
SMILES:   S(=O)(=O)(NCC(C(CC)C=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=18.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.08056  SlogP: 1.19922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853436  Sterimol/B1: 2.32303  Sterimol/B2: 3.43264  Sterimol/B3: 3.58218
  Sterimol/B4: 8.59926  Sterimol/L: 14.8731 
 
 Surface and Volume Properties
  Accessible surface: 538.259  Positive charged surface: 307.356  Negative charged surface: 230.903  Volume: 281.125
  Hydrophobic surface: 329.158  Hydrophilic surface: 209.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079535
PUBCHEM-ZINC03870381