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NCID-ZINC01676298

 MMsINC code: MMs02311519
Type: Neutral
Formula: C11H14N2O6S
SMILES:   S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C11H14N2O6S/c12-7-1-3-8(4-2-7)20(18,19)13-9(11(16)17)5-6-10(14)15/h1-4,9,13H,5-6,12H2,(H,14,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.6109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -1.01911  SlogP: -0.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217359  Sterimol/B1: 3.65881  Sterimol/B2: 4.65909  Sterimol/B3: 5.12806
  Sterimol/B4: 6.20638  Sterimol/L: 12.261 
 
 Surface and Volume Properties
  Accessible surface: 485.161  Positive charged surface: 271.298  Negative charged surface: 213.863  Volume: 247.25
  Hydrophobic surface: 164.273  Hydrophilic surface: 320.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02311520
NCID-ZINC01676298