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ENAMINE-ZINC03366677

 MMsINC code: MMs01399040
Type: Ionized
Formula: C24H19ClN3O3S-
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccc(S(=O)([O-])=[NH
])cc1
InChI:   InChI=1/C24H20ClN3O3S/c25-18-9-7-17(8-10-18)23-15-21(20-3-1-2-4-22(20)28-23)24(29)27-14-13-16-5-11-19(12-6-16)32(26,30)31/h1-12,15H,13-14H2,(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)=83.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.953 g/mol  logS: -7.32939  SlogP: 4.49927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257079  Sterimol/B1: 2.51868  Sterimol/B2: 3.11111  Sterimol/B3: 3.37831
  Sterimol/B4: 12.4452  Sterimol/L: 19.7842 
 
 Surface and Volume Properties
  Accessible surface: 747.308  Positive charged surface: 337.332  Negative charged surface: 399.607  Volume: 413.75
  Hydrophobic surface: 584.325  Hydrophilic surface: 162.983
 
 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:


MMs01399039
ENAMINE-ZINC03366677