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ASINEX-ZINC01358927

 MMsINC code: MMs00245335
Type: Neutral
Formula: C19H27N3O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)C(C)C)C1CCCCC1
InChI:   InChI=1/C19H27N3O2S/c1-11(2)19(24)22(14-8-6-5-7-9-14)10-15-20-17(23)16-12(3)13(4)25-18(16)21-15/h11,14H,5-10H2,1-4H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.57894  SlogP: 3.95564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168182  Sterimol/B1: 3.38249  Sterimol/B2: 5.31874  Sterimol/B3: 5.71494
  Sterimol/B4: 6.00046  Sterimol/L: 14.7182 
 
 Surface and Volume Properties
  Accessible surface: 606.843  Positive charged surface: 404.02  Negative charged surface: 202.823  Volume: 351.75
  Hydrophobic surface: 490.343  Hydrophilic surface: 116.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.