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PUBCHEM-ZINC01068271

 MMsINC code: MMs02763602
Type: Ionized
Formula: C23H17ClN3O3S-
SMILES:   Clc1cc2c(nc(cc2C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)-c2ccccc2C)c
c1
InChI:   InChI=1/C23H18ClN3O3S/c1-14-4-2-3-5-18(14)22-13-20(19-12-15(24)6-11-21(19)27-22)23(28)26-16-7-9-17(10-8-16)31(25,29)30/h2-13H,1H3,(H3,25,26,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -7.7978  SlogP: 5.08752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834568  Sterimol/B1: 2.29408  Sterimol/B2: 5.00252  Sterimol/B3: 6.12057
  Sterimol/B4: 9.25084  Sterimol/L: 17.0667 
 
 Surface and Volume Properties
  Accessible surface: 700.904  Positive charged surface: 300.507  Negative charged surface: 393.679  Volume: 396.5
  Hydrophobic surface: 550.278  Hydrophilic surface: 150.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02763601
PUBCHEM-ZINC01068271