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ASINEX-ZINC01340164

 MMsINC code: MMs00239527
Type: Neutral
Formula: C24H26N4O3S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nc2c(n1CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C24H26N4O3S/c1-17-14-18-6-2-4-8-20(18)28(17)23(30)16-32-24-25-19-7-3-5-9-21(19)27(24)15-22(29)26-10-12-31-13-11-26/h2-9,17H,10-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.563 g/mol  logS: -6.08131  SlogP: 3.23137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468642  Sterimol/B1: 2.27258  Sterimol/B2: 2.28358  Sterimol/B3: 5.25701
  Sterimol/B4: 10.815  Sterimol/L: 18.2495 
 
 Surface and Volume Properties
  Accessible surface: 731.043  Positive charged surface: 478.293  Negative charged surface: 252.75  Volume: 423
  Hydrophobic surface: 605.56  Hydrophilic surface: 125.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.