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IBS-ZINC05024833

 MMsINC code: MMs01912919
Type: Neutral
Formula: C13H15NO5S
SMILES:   S1(=O)(=O)CC(NC(=O)c2ccccc2C(O)=O)(CC1)C
InChI:   InChI=1/C13H15NO5S/c1-13(6-7-20(18,19)8-13)14-11(15)9-4-2-3-5-10(9)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -2.2894  SlogP: 0.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990356  Sterimol/B1: 2.72414  Sterimol/B2: 3.39533  Sterimol/B3: 3.7205
  Sterimol/B4: 7.09207  Sterimol/L: 13.2621 
 
 Surface and Volume Properties
  Accessible surface: 471.612  Positive charged surface: 259.488  Negative charged surface: 212.124  Volume: 253
  Hydrophobic surface: 288.321  Hydrophilic surface: 183.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01912920
IBS-ZINC05024833