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PUBCHEM-ZINC05167458

 MMsINC code: MMs03219695
Type: Ionized
Formula: C11H12NO5S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])c1cccc(O)c1O
InChI:   InChI=1/C11H13NO5S/c1-6(13)12-7(11(16)17)5-18-9-4-2-3-8(14)10(9)15/h2-4,7,14-15H,5H2,1H3,(H,12,13)(H,16,17)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=29.3241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -2.1186  SlogP: -0.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671382  Sterimol/B1: 2.37366  Sterimol/B2: 2.4544  Sterimol/B3: 4.12194
  Sterimol/B4: 7.79524  Sterimol/L: 12.3822 
 
 Surface and Volume Properties
  Accessible surface: 456.26  Positive charged surface: 238.192  Negative charged surface: 218.067  Volume: 230.125
  Hydrophobic surface: 255.837  Hydrophilic surface: 200.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03219694
PUBCHEM-ZINC05167458