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ENAMINE-ZINC02764616

 MMsINC code: MMs01287405
Type: Neutral
Formula: C23H18ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C23H18ClN3O3S/c24-20-7-3-1-6-18(20)22-13-19(17-5-2-4-8-21(17)27-22)23(28)26-14-15-9-11-16(12-10-15)31(25,29)30/h1-13H,14H2,(H,26,28)(H2,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.934 g/mol  logS: -7.24353  SlogP: 4.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478485  Sterimol/B1: 2.55648  Sterimol/B2: 3.43608  Sterimol/B3: 4.03398
  Sterimol/B4: 11.4579  Sterimol/L: 18.2927 
 
 Surface and Volume Properties
  Accessible surface: 712.822  Positive charged surface: 345.937  Negative charged surface: 357.567  Volume: 392.625
  Hydrophobic surface: 530.479  Hydrophilic surface: 182.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs01287406
ENAMINE-ZINC02764616