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CHEMBLOCK-ZINC01097813

 MMsINC code: MMs00516315
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCN1C(O)(c2c(cccc2)C1=O)CC(OC)=O
InChI:   InChI=1/C19H20N2O6S/c1-27-17(22)12-19(24)16-5-3-2-4-15(16)18(23)21(19)11-10-13-6-8-14(9-7-13)28(20,25)26/h2-9,24H,10-12H2,1H3,(H2,20,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.74691  SlogP: 1.05217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105843  Sterimol/B1: 2.5026  Sterimol/B2: 2.97036  Sterimol/B3: 5.35764
  Sterimol/B4: 7.39281  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 623.568  Positive charged surface: 364.823  Negative charged surface: 258.745  Volume: 349.5
  Hydrophobic surface: 406.337  Hydrophilic surface: 217.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00516316
CHEMBLOCK-ZINC01097813