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ASINEX-ZINC00839945

 MMsINC code: MMs00187614
Type: Neutral
Formula: C23H25N3O4S2
SMILES:   S(C)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H25N3O4S2/c1-3-30-20-8-6-19(7-9-20)26(17-23(27)25-16-18-5-4-14-24-15-18)32(28,29)22-12-10-21(31-2)11-13-22/h4-15H,3,16-17H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.602 g/mol  logS: -5.20362  SlogP: 3.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796481  Sterimol/B1: 2.2473  Sterimol/B2: 3.48146  Sterimol/B3: 4.79552
  Sterimol/B4: 14.4336  Sterimol/L: 18.8802 
 
 Surface and Volume Properties
  Accessible surface: 776.832  Positive charged surface: 475.276  Negative charged surface: 301.556  Volume: 432
  Hydrophobic surface: 595.777  Hydrophilic surface: 181.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.