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IBS-ZINC02325588

 MMsINC code: MMs01832868
Type: Neutral
Formula: C18H17ClN2O7S
SMILES:   Clc1cc(S(=O)(=O)Nc2c3cc(OC)c(OC)cc3[nH]c2C(O)=O)c(OC)cc1
InChI:   InChI=1/C18H17ClN2O7S/c1-26-12-5-4-9(19)6-15(12)29(24,25)21-16-10-7-13(27-2)14(28-3)8-11(10)20-17(16)18(22)23/h4-8,20-21H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.86 g/mol  logS: -4.34437  SlogP: 3.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190297  Sterimol/B1: 3.12873  Sterimol/B2: 5.51902  Sterimol/B3: 5.61297
  Sterimol/B4: 7.2205  Sterimol/L: 15.6325 
 
 Surface and Volume Properties
  Accessible surface: 623.343  Positive charged surface: 395.768  Negative charged surface: 224.517  Volume: 357.5
  Hydrophobic surface: 448.745  Hydrophilic surface: 174.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01832869
IBS-ZINC02325588