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ASINEX-ZINC04849394

 MMsINC code: MMs00379783
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(CC(=O)NNC(=O)C1CCCCC1)c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C21H27N3O3S/c1-3-14-11-16-9-10-17(27-2)12-18(16)22-21(14)28-13-19(25)23-24-20(26)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -6.34373  SlogP: 3.62557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178358  Sterimol/B1: 2.04706  Sterimol/B2: 2.56196  Sterimol/B3: 4.13376
  Sterimol/B4: 11.1933  Sterimol/L: 20.3629 
 
 Surface and Volume Properties
  Accessible surface: 710.039  Positive charged surface: 495.168  Negative charged surface: 209.194  Volume: 386
  Hydrophobic surface: 541.753  Hydrophilic surface: 168.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.