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ASINEX-ZINC00778300

 MMsINC code: MMs00158035
Type: Neutral
Formula: C23H16BrN3O5S
SMILES:   Brc1ccc(cc1)C(Oc1ccc(cc1)\C=C(\C(=O)Nc1ccc(S(=O)(=O)N)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,(H,27,28)(H2,26,30,31)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.367 g/mol  logS: -7.67871  SlogP: 3.86138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149611  Sterimol/B1: 2.65915  Sterimol/B2: 3.83357  Sterimol/B3: 4.15886
  Sterimol/B4: 4.46678  Sterimol/L: 26.1663 
 
 Surface and Volume Properties
  Accessible surface: 764.752  Positive charged surface: 335.528  Negative charged surface: 429.224  Volume: 420.5
  Hydrophobic surface: 509.596  Hydrophilic surface: 255.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00158036
ASINEX-ZINC00778300