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PUBCHEM-ZINC03937837

 MMsINC code: MMs03084878
Type: Ionized
Formula: C23H17ClN3O5S-
SMILES:   Clc1cc(C(=O)c2cc(ccc2)C#N)c(OCC(=O)Nc2ccc(S(=O)([O-])=[NH])c
c2C)cc1
InChI:   InChI=1/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H3,26,27,28,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.924 g/mol  logS: -7.00119  SlogP: 3.7402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695445  Sterimol/B1: 2.64759  Sterimol/B2: 4.2335  Sterimol/B3: 5.58448
  Sterimol/B4: 9.25311  Sterimol/L: 19.2414 
 
 Surface and Volume Properties
  Accessible surface: 728.004  Positive charged surface: 321.703  Negative charged surface: 406.302  Volume: 418.75
  Hydrophobic surface: 496.741  Hydrophilic surface: 231.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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: 0
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Parent related molecule:


MMs03084877
PUBCHEM-ZINC03937837