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ENAMINE-ZINC03356687

 MMsINC code: MMs01393152
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-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4128 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: 0.506762  Sterimol/B1: 2.459  Sterimol/B2: 3.17208  Sterimol/B3: 6.38485
  Sterimol/B4: 6.98239  Sterimol/L: 12.6428 
 
 Surface and Volume Properties
  Accessible surface: 551.024  Positive charged surface: 284.759  Negative charged surface: 263.469  Volume: 342.875
  Hydrophobic surface: 283.444  Hydrophilic surface: 267.58
 
 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


MMs01393153
ENAMINE-ZINC03356687