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PUBCHEM-ZINC01074152

 MMsINC code: MMs02764588
Type: Ionized
Formula: C22H16ClN4O3S-
SMILES:   Clc1cc2c(nc(cc2C(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)-c2ncccc2)c
c1
InChI:   InChI=1/C22H17ClN4O3S/c23-15-6-9-19-17(11-15)18(12-21(27-19)20-3-1-2-10-25-20)22(28)26-13-14-4-7-16(8-5-14)31(24,29)30/h1-12H,13H2,(H3,24,26,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.914 g/mol  logS: -5.97858  SlogP: 4.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522608  Sterimol/B1: 3.19812  Sterimol/B2: 3.83997  Sterimol/B3: 3.97009
  Sterimol/B4: 12.1257  Sterimol/L: 17.4165 
 
 Surface and Volume Properties
  Accessible surface: 715.17  Positive charged surface: 334.469  Negative charged surface: 375.292  Volume: 390.5
  Hydrophobic surface: 530.659  Hydrophilic surface: 184.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02764587
PUBCHEM-ZINC01074152