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ASINEX-ZINC01399032

 MMsINC code: MMs00253464
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C14H16N2OS/c1-3-12-8-13(17)16-14(15-12)18-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.15081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.46419  SlogP: 3.27432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608332  Sterimol/B1: 2.45709  Sterimol/B2: 3.1293  Sterimol/B3: 3.98903
  Sterimol/B4: 7.18723  Sterimol/L: 15.2695 
 
 Surface and Volume Properties
  Accessible surface: 514.461  Positive charged surface: 304.699  Negative charged surface: 209.762  Volume: 257.75
  Hydrophobic surface: 364.449  Hydrophilic surface: 150.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.