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PUBCHEM-ZINC01068347

 MMsINC code: MMs02763624
Type: Ionized
Formula: C24H19ClN3O3S-
SMILES:   Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)NCc1ccc(S(=O)([O-])=[NH])
cc1
InChI:   InChI=1/C24H20ClN3O3S/c1-15-5-4-7-18-20(13-22(28-23(15)18)19-6-2-3-8-21(19)25)24(29)27-14-16-9-11-17(12-10-16)32(26,30)31/h2-13H,14H2,1H3,(H3,26,27,29,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.953 g/mol  logS: -7.42839  SlogP: 5.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754377  Sterimol/B1: 4.08356  Sterimol/B2: 4.24538  Sterimol/B3: 5.96785
  Sterimol/B4: 7.6037  Sterimol/L: 18.6127 
 
 Surface and Volume Properties
  Accessible surface: 731.652  Positive charged surface: 342.756  Negative charged surface: 382.654  Volume: 413.875
  Hydrophobic surface: 575.804  Hydrophilic surface: 155.848
 
 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:


MMs02763623
PUBCHEM-ZINC01068347