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PUBCHEM-ZINC02579061

 MMsINC code: MMs02903865
Type: Neutral
Formula: C17H20N2O6S
SMILES:   S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H20N2O6S/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)18-13(17(22)23)9-10-16(20)21/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -3.10352  SlogP: 1.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112899  Sterimol/B1: 2.79535  Sterimol/B2: 3.2356  Sterimol/B3: 6.05751
  Sterimol/B4: 6.37532  Sterimol/L: 17.6584 
 
 Surface and Volume Properties
  Accessible surface: 587.521  Positive charged surface: 380.83  Negative charged surface: 202.128  Volume: 330.75
  Hydrophobic surface: 357.225  Hydrophilic surface: 230.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02903866
PUBCHEM-ZINC02579061