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ASINEX-ZINC00778300

 MMsINC code: MMs00158036
Type: Ionized
Formula: C23H15BrN3O5S-
SMILES:   Brc1ccc(cc1)C(Oc1ccc(cc1)\C=C(\C(=O)Nc1ccc(S(=O)([O-])=[NH])
cc1)/C#N)=O
InChI:   InChI=1/C23H16BrN3O5S/c24-18-5-3-16(4-6-18)23(29)32-20-9-1-15(2-10-20)13-17(14-25)22(28)27-19-7-11-21(12-8-19)33(26,30)31/h1-13H,(H3,26,27,28,30,31)/p-1/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.359 g/mol  logS: -7.7031  SlogP: 4.18558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02058  Sterimol/B1: 2.5243  Sterimol/B2: 2.93364  Sterimol/B3: 4.81931
  Sterimol/B4: 4.8424  Sterimol/L: 26.2937 
 
 Surface and Volume Properties
  Accessible surface: 772.68  Positive charged surface: 305.335  Negative charged surface: 467.345  Volume: 424.25
  Hydrophobic surface: 538.175  Hydrophilic surface: 234.505
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00158035
ASINEX-ZINC00778300