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ASINEX-ZINC00880754

 MMsINC code: MMs00205702
Type: Neutral
Formula: C25H29N3O5S
SMILES:   S(CC(=O)Nc1cc(OCC)ccc1OCC)C1=Nc2c(cccc2)C(=O)N1CC1OCCC1
InChI:   InChI=1/C25H29N3O5S/c1-3-31-17-11-12-22(32-4-2)21(14-17)26-23(29)16-34-25-27-20-10-6-5-9-19(20)24(30)28(25)15-18-8-7-13-33-18/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.589 g/mol  logS: -6.57993  SlogP: 4.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788248  Sterimol/B1: 2.52312  Sterimol/B2: 2.63677  Sterimol/B3: 6.68535
  Sterimol/B4: 10.9132  Sterimol/L: 18.4727 
 
 Surface and Volume Properties
  Accessible surface: 816.222  Positive charged surface: 577.03  Negative charged surface: 239.193  Volume: 450.5
  Hydrophobic surface: 665.237  Hydrophilic surface: 150.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.