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ENAMINE-ZINC03356687

 MMsINC code: MMs01393153
Type: Ionized
Formula: C18H13ClN2O6S-2
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)/p-2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.829 g/mol  logS: -4.56256  SlogP: -0.17573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390581  Sterimol/B1: 2.48347  Sterimol/B2: 2.91229  Sterimol/B3: 6.54208
  Sterimol/B4: 6.60584  Sterimol/L: 12.9318 
 
 Surface and Volume Properties
  Accessible surface: 527.722  Positive charged surface: 218.296  Negative charged surface: 306.27  Volume: 342.25
  Hydrophobic surface: 278.797  Hydrophilic surface: 248.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01393152
ENAMINE-ZINC03356687