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NCID-ZINC01677746

 MMsINC code: MMs02312699
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C11H15NO5S/c1-8(13)10(11(14)15)12-18(16,17)7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=41.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.28741  SlogP: 0.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101424  Sterimol/B1: 2.2005  Sterimol/B2: 2.29663  Sterimol/B3: 5.25601
  Sterimol/B4: 6.30708  Sterimol/L: 13.6093 
 
 Surface and Volume Properties
  Accessible surface: 462.667  Positive charged surface: 253.028  Negative charged surface: 209.639  Volume: 235.875
  Hydrophobic surface: 262.491  Hydrophilic surface: 200.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02312700
NCID-ZINC01677746