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ASINEX-ZINC01359396

 MMsINC code: MMs00245577
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1cccc1C(=O)N1CCC(CC1)c1onc(n1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C22H24N4O4S2/c27-22(19-4-3-15-31-19)25-13-9-17(10-14-25)21-23-20(24-30-21)16-5-7-18(8-6-16)32(28,29)26-11-1-2-12-26/h3-8,15,17H,1-2,9-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -5.75279  SlogP: 3.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363703  Sterimol/B1: 3.09421  Sterimol/B2: 3.53121  Sterimol/B3: 4.35531
  Sterimol/B4: 5.59344  Sterimol/L: 22.7443 
 
 Surface and Volume Properties
  Accessible surface: 741.654  Positive charged surface: 435.998  Negative charged surface: 305.655  Volume: 415.875
  Hydrophobic surface: 603.368  Hydrophilic surface: 138.286
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.