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NCID-ZINC05699472

 MMsINC code: MMs02486238
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H15NO5S/c14-10-6-11(12(15)16)13(7-10)19(17,18)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.38639  SlogP: 0.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731717  Sterimol/B1: 3.15898  Sterimol/B2: 3.56509  Sterimol/B3: 4.47871
  Sterimol/B4: 5.19191  Sterimol/L: 13.992 
 
 Surface and Volume Properties
  Accessible surface: 482.255  Positive charged surface: 285.399  Negative charged surface: 196.856  Volume: 243.125
  Hydrophobic surface: 306.97  Hydrophilic surface: 175.285
 
 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


MMs02486239
NCID-ZINC05699472