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ASINEX-ZINC00778291

 MMsINC code: MMs00158019
Type: Neutral
Formula: C20H14BrN3O4S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)Nc1ccc(S(=O)(=O)N)cc1)\C#N
InChI:   InChI=1/C20H14BrN3O4S/c21-15-3-1-13(2-4-15)19-10-7-17(28-19)11-14(12-22)20(25)24-16-5-8-18(9-6-16)29(23,26)27/h1-11H,(H,24,25)(H2,23,26,27)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.319 g/mol  logS: -7.7114  SlogP: 3.90218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115315  Sterimol/B1: 2.5917  Sterimol/B2: 5.31458  Sterimol/B3: 6.24906
  Sterimol/B4: 9.6022  Sterimol/L: 14.2584 
 
 Surface and Volume Properties
  Accessible surface: 686.042  Positive charged surface: 297.925  Negative charged surface: 388.117  Volume: 373
  Hydrophobic surface: 459.903  Hydrophilic surface: 226.139
 
 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


MMs00158020
ASINEX-ZINC00778291