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NCID-ZINC01677516

 MMsINC code: MMs02312496
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(Cc1ccccc1)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C12H15NO4S/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.69936  SlogP: 1.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414879  Sterimol/B1: 2.74757  Sterimol/B2: 2.98894  Sterimol/B3: 3.83243
  Sterimol/B4: 4.83138  Sterimol/L: 16.2735 
 
 Surface and Volume Properties
  Accessible surface: 500.867  Positive charged surface: 287.884  Negative charged surface: 212.983  Volume: 243.125
  Hydrophobic surface: 289.175  Hydrophilic surface: 211.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02312497
NCID-ZINC01677516