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PUBCHEM-ZINC04470669

 MMsINC code: MMs03123507
Type: Neutral
Formula: C26H21N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C/1\C(C)=C(C#N)C(=O)N(CCc
2ccccc2)C\1=O
InChI:   InChI=1/C26H21N3O5S/c1-17-22(15-20-9-12-24(34-20)19-7-10-21(11-8-19)35(28,32)33)25(30)29(26(31)23(17)16-27)14-13-18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H2,28,32,33)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.536 g/mol  logS: -7.90249  SlogP: 3.42895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985031  Sterimol/B1: 2.18128  Sterimol/B2: 4.10429  Sterimol/B3: 4.65296
  Sterimol/B4: 12.2811  Sterimol/L: 18.4877 
 
 Surface and Volume Properties
  Accessible surface: 760.022  Positive charged surface: 395.728  Negative charged surface: 364.294  Volume: 438.125
  Hydrophobic surface: 519.643  Hydrophilic surface: 240.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03123508
PUBCHEM-ZINC04470669