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ENAMINE-ZINC03330569

 MMsINC code: MMs01376409
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S(CC(=O)NCCOC)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=46.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.95134  SlogP: -0.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666608  Sterimol/B1: 2.51848  Sterimol/B2: 3.18557  Sterimol/B3: 4.53918
  Sterimol/B4: 6.18801  Sterimol/L: 14.8466 
 
 Surface and Volume Properties
  Accessible surface: 507.191  Positive charged surface: 307.267  Negative charged surface: 199.924  Volume: 246.625
  Hydrophobic surface: 347.43  Hydrophilic surface: 159.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01376408
ENAMINE-ZINC03330569