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NCID-ZINC01608182

 MMsINC code: MMs02259714
Type: Neutral
Formula: C25H20N2O4S
SMILES:   S1C(CC(O)=O)C(=O)N(C12c1c(N(Cc3ccccc3)C2=O)cccc1)c1ccccc1
InChI:   InChI=1/C25H20N2O4S/c28-22(29)15-21-23(30)27(18-11-5-2-6-12-18)25(32-21)19-13-7-8-14-20(19)26(24(25)31)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2,(H,28,29)/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.511 g/mol  logS: -6.33616  SlogP: 4.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194334  Sterimol/B1: 4.67678  Sterimol/B2: 4.69895  Sterimol/B3: 5.52615
  Sterimol/B4: 5.83036  Sterimol/L: 16.3031 
 
 Surface and Volume Properties
  Accessible surface: 621.906  Positive charged surface: 346.547  Negative charged surface: 275.359  Volume: 402.875
  Hydrophobic surface: 442.146  Hydrophilic surface: 179.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02259715
NCID-ZINC01608182