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ASINEX-ZINC00953700

 MMsINC code: MMs00226473
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCCCC2)c1NC(=O)c1sccc1
InChI:   InChI=1/C19H22N2O2S2/c22-17(15-9-6-12-24-15)20-18-16(13-7-2-3-8-14(13)25-18)19(23)21-10-4-1-5-11-21/h6,9,12H,1-5,7-8,10-11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -5.00965  SlogP: 4.56674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980386  Sterimol/B1: 3.88951  Sterimol/B2: 4.36005  Sterimol/B3: 5.26536
  Sterimol/B4: 7.06283  Sterimol/L: 15.6223 
 
 Surface and Volume Properties
  Accessible surface: 599.703  Positive charged surface: 371.176  Negative charged surface: 228.527  Volume: 344.875
  Hydrophobic surface: 543.334  Hydrophilic surface: 56.369
 
 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.