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ASINEX-ZINC01340172

 MMsINC code: MMs00239530
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.983 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: 0.0413704  Sterimol/B1: 2.27764  Sterimol/B2: 3.35789  Sterimol/B3: 3.80495
  Sterimol/B4: 11.1123  Sterimol/L: 18.252 
 
 Surface and Volume Properties
  Accessible surface: 734.611  Positive charged surface: 484.538  Negative charged surface: 250.073  Volume: 422.875
  Hydrophobic surface: 609.3  Hydrophilic surface: 125.311
 
 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.