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ASINEX-ZINC05007589

 MMsINC code: MMs00434887
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCC(C)c1ccccc1)c1ccccc1C)c1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-19-11-9-10-16-23(19)26(30(28,29)22-14-7-4-8-15-22)18-24(27)25-17-20(2)21-12-5-3-6-13-21/h3-16,20H,17-18H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.48648  SlogP: 4.11022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643142  Sterimol/B1: 2.98428  Sterimol/B2: 5.75717  Sterimol/B3: 5.95689
  Sterimol/B4: 6.38676  Sterimol/L: 19.1452 
 
 Surface and Volume Properties
  Accessible surface: 689.211  Positive charged surface: 397.903  Negative charged surface: 291.309  Volume: 408
  Hydrophobic surface: 593.173  Hydrophilic surface: 96.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.