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ENAMINE-ZINC02664353

 MMsINC code: MMs01284284
Type: Neutral
Formula: C26H21N3O4S
SMILES:   S(CC(=O)Nc1ccccc1-c1ccccc1)C1=Nc2c(ccc(c2)C(O)=O)C(=O)N1CC=C
InChI:   InChI=1/C26H21N3O4S/c1-2-14-29-24(31)20-13-12-18(25(32)33)15-22(20)28-26(29)34-16-23(30)27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h2-13,15H,1,14,16H2,(H,27,30)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.537 g/mol  logS: -8.02174  SlogP: 5.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532654  Sterimol/B1: 2.097  Sterimol/B2: 2.52415  Sterimol/B3: 5.17709
  Sterimol/B4: 11.9293  Sterimol/L: 17.4982 
 
 Surface and Volume Properties
  Accessible surface: 749.762  Positive charged surface: 423.176  Negative charged surface: 323.151  Volume: 432.25
  Hydrophobic surface: 519.326  Hydrophilic surface: 230.436
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01284285
ENAMINE-ZINC02664353