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CHEMBRIDGE-ZINC02805999

 MMsINC code: MMs00716771
Type: Neutral
Formula: C26H23N3O5S
SMILES:   S1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(O)=O)C)\C(=O)N(CC(=O)Nc2ccc(
cc2)C)C1=O
InChI:   InChI=1/C26H23N3O5S/c1-15-4-8-20(9-5-15)27-23(30)14-28-24(31)22(35-26(28)34)13-19-12-16(2)29(17(19)3)21-10-6-18(7-11-21)25(32)33/h4-13H,14H2,1-3H3,(H,27,30)(H,32,33)/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.552 g/mol  logS: -6.21229  SlogP: 4.77576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053214  Sterimol/B1: 2.34887  Sterimol/B2: 4.0685  Sterimol/B3: 5.12326
  Sterimol/B4: 7.77799  Sterimol/L: 24.3146 
 
 Surface and Volume Properties
  Accessible surface: 788.138  Positive charged surface: 426.579  Negative charged surface: 361.559  Volume: 447.625
  Hydrophobic surface: 534.284  Hydrophilic surface: 253.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs00716772
CHEMBRIDGE-ZINC02805999