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ENAMINE-ZINC03356685

 MMsINC code: MMs01393148
Type: Neutral
Formula: C18H15ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cc1C(O)=O
InChI:   InChI=1/C18H15ClN2O6S/c19-14-6-5-11(8-13(14)17(22)23)28(26,27)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20-21H,7H2,(H,22,23)(H,24,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.845 g/mol  logS: -4.04166  SlogP: 2.49367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129993  Sterimol/B1: 2.69263  Sterimol/B2: 3.85002  Sterimol/B3: 4.10425
  Sterimol/B4: 6.75586  Sterimol/L: 16.2096 
 
 Surface and Volume Properties
  Accessible surface: 600.73  Positive charged surface: 296.409  Negative charged surface: 301.525  Volume: 343
  Hydrophobic surface: 347.186  Hydrophilic surface: 253.544
 
 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


MMs01393149
ENAMINE-ZINC03356685