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ASINEX-ZINC05007799

 MMsINC code: MMs00435051
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1c2c(n3c(c2)C(=O)CC3(CC(=O)N2CCOCC2)C#N)cc1
InChI:   InChI=1/C16H15N3O3S/c17-10-16(9-15(21)18-2-4-22-5-3-18)8-13(20)12-7-14-11(19(12)16)1-6-23-14/h1,6-7H,2-5,8-9H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -2.29728  SlogP: 2.06848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103855  Sterimol/B1: 3.35261  Sterimol/B2: 4.32838  Sterimol/B3: 4.40622
  Sterimol/B4: 7.45939  Sterimol/L: 14.6419 
 
 Surface and Volume Properties
  Accessible surface: 533.974  Positive charged surface: 299.978  Negative charged surface: 233.996  Volume: 289.75
  Hydrophobic surface: 401.751  Hydrophilic surface: 132.223
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.