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ASINEX-ZINC00929895

 MMsINC code: MMs00224276
Type: Neutral
Formula: C25H26N4O3S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C25H26N4O3S2/c1-2-31-18-10-11-20-22(13-18)34-24(27-20)28-23(30)16-33-25-26-14-21(17-7-4-3-5-8-17)29(25)15-19-9-6-12-32-19/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,27,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.64 g/mol  logS: -8.25732  SlogP: 5.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185476  Sterimol/B1: 3.5975  Sterimol/B2: 4.16843  Sterimol/B3: 5.0341
  Sterimol/B4: 6.06397  Sterimol/L: 25.2777 
 
 Surface and Volume Properties
  Accessible surface: 799.841  Positive charged surface: 533.116  Negative charged surface: 266.725  Volume: 456.375
  Hydrophobic surface: 653.9  Hydrophilic surface: 145.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.