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PUBCHEM-ZINC00191714

 MMsINC code: MMs02637979
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N(C(C(O)=O)C)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO4S/c1-4-9-14(11(3)13(15)16)19(17,18)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.59164  SlogP: 1.64482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127483  Sterimol/B1: 2.79481  Sterimol/B2: 3.99799  Sterimol/B3: 4.8545
  Sterimol/B4: 5.16458  Sterimol/L: 14.166 
 
 Surface and Volume Properties
  Accessible surface: 488.185  Positive charged surface: 269.539  Negative charged surface: 218.646  Volume: 259.125
  Hydrophobic surface: 305.416  Hydrophilic surface: 182.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02637980
PUBCHEM-ZINC00191714