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ASINEX-ZINC01367220

 MMsINC code: MMs00249367
Type: Neutral
Formula: C24H25N3O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)
cc1
InChI:   InChI=1/C24H25N3O4S2/c1-4-26(16-20-8-6-5-7-9-20)32(28,29)21-10-12-22(13-11-21)33(30,31)27-17-25-23-14-18(2)19(3)15-24(23)27/h5-15,17H,4,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.613 g/mol  logS: -6.70205  SlogP: 4.36734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465973  Sterimol/B1: 2.80756  Sterimol/B2: 4.19684  Sterimol/B3: 4.48816
  Sterimol/B4: 8.68119  Sterimol/L: 19.2394 
 
 Surface and Volume Properties
  Accessible surface: 720.283  Positive charged surface: 384.491  Negative charged surface: 335.793  Volume: 438.625
  Hydrophobic surface: 563.803  Hydrophilic surface: 156.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.