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NIH-ZINC04196855

 MMsINC code: MMs02533508
Type: Neutral
Formula: C17H17ClN2O6S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C17H17ClN2O6S/c1-10-7-12(18)14(8-13(10)26-9-15(19)21)27(24,25)20-16(17(22)23)11-5-3-2-4-6-11/h2-8,16,20H,9H2,1H3,(H2,19,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.85 g/mol  logS: -4.2103  SlogP: 1.71222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105904  Sterimol/B1: 3.78581  Sterimol/B2: 3.84418  Sterimol/B3: 5.76194
  Sterimol/B4: 8.16034  Sterimol/L: 15.403 
 
 Surface and Volume Properties
  Accessible surface: 624.019  Positive charged surface: 328.489  Negative charged surface: 295.529  Volume: 340.625
  Hydrophobic surface: 372.685  Hydrophilic surface: 251.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02533509
NIH-ZINC04196855