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ASINEX-ZINC04190031

 MMsINC code: MMs00316646
Type: Neutral
Formula: C19H18N2OS2
SMILES:   s1c-2c(c3c1N=C(SCC=C)N(CC)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C19H18N2OS2/c1-3-11-23-19-20-17-15(18(22)21(19)4-2)14-10-9-12-7-5-6-8-13(12)16(14)24-17/h3,5-8H,1,4,9-11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -6.84928  SlogP: 4.89604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307294  Sterimol/B1: 2.0628  Sterimol/B2: 2.3362  Sterimol/B3: 4.25004
  Sterimol/B4: 7.92574  Sterimol/L: 17.7546 
 
 Surface and Volume Properties
  Accessible surface: 594.963  Positive charged surface: 347.42  Negative charged surface: 247.543  Volume: 331.125
  Hydrophobic surface: 463.062  Hydrophilic surface: 131.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.