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ASINEX-ZINC00810828

 MMsINC code: MMs00175289
Type: Neutral
Formula: C23H35N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C1CCCCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H35N3O4S/c1-16-13-17(2)22(18(3)14-16)31(29,30)26(20-7-5-4-6-8-20)15-21(27)25-11-9-19(10-12-25)23(24)28/h13-14,19-20H,4-12,15H2,1-3H3,(H2,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.616 g/mol  logS: -4.21844  SlogP: 2.65916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112311  Sterimol/B1: 2.47282  Sterimol/B2: 2.94588  Sterimol/B3: 5.41733
  Sterimol/B4: 11.4269  Sterimol/L: 15.9614 
 
 Surface and Volume Properties
  Accessible surface: 694.672  Positive charged surface: 481.706  Negative charged surface: 212.966  Volume: 429.5
  Hydrophobic surface: 545.28  Hydrophilic surface: 149.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.