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IBS-ZINC01258747

 MMsINC code: MMs01764758
Type: Tautomer
Formula: C18H15ClN2O5S
SMILES:   Clc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C18H15ClN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,16,22H,1H3,(H2,20,25,26)/b15-10+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.846 g/mol  logS: -4.88682  SlogP: 2.5719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115126  Sterimol/B1: 3.0099  Sterimol/B2: 3.19895  Sterimol/B3: 4.78995
  Sterimol/B4: 8.85961  Sterimol/L: 15.6785 
 
 Surface and Volume Properties
  Accessible surface: 591.947  Positive charged surface: 252.299  Negative charged surface: 339.649  Volume: 332
  Hydrophobic surface: 366.157  Hydrophilic surface: 225.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01764755
IBS-ZINC01258747