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ASINEX-ZINC00821928

 MMsINC code: MMs00181361
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(N\N=C/1\c2c(N(CC(=O)Nc3ccccc3)C\1=O)cccc2)c1ccc(cc
1)C
InChI:   InChI=1/C23H20N4O4S/c1-16-11-13-18(14-12-16)32(30,31)26-25-22-19-9-5-6-10-20(19)27(23(22)29)15-21(28)24-17-7-3-2-4-8-17/h2-14,26H,15H2,1H3,(H,24,28)/b25-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -6.52673  SlogP: 2.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060008  Sterimol/B1: 2.98387  Sterimol/B2: 5.34007  Sterimol/B3: 6.009
  Sterimol/B4: 6.01042  Sterimol/L: 21.2506 
 
 Surface and Volume Properties
  Accessible surface: 727.858  Positive charged surface: 385.104  Negative charged surface: 342.754  Volume: 402
  Hydrophobic surface: 567.187  Hydrophilic surface: 160.671
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.