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IBS-ZINC01258747

 MMsINC code: MMs01764759
Type: Ionized
Formula: C18H14ClN2O5S-
SMILES:   Clc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)C)c1ccc(S(=O)([O-])=[NH])cc
1
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/h2-9,16H,1H3,(H3,20,22,23,25,26)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.838 g/mol  logS: -4.91121  SlogP: 2.8961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190405  Sterimol/B1: 2.04901  Sterimol/B2: 4.28317  Sterimol/B3: 6.58705
  Sterimol/B4: 8.16263  Sterimol/L: 14.8521 
 
 Surface and Volume Properties
  Accessible surface: 596.862  Positive charged surface: 241.815  Negative charged surface: 355.047  Volume: 339.125
  Hydrophobic surface: 384.347  Hydrophilic surface: 212.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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