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IBS-ZINC02366913

 MMsINC code: MMs01844914
Type: Neutral
Formula: C14H16N2OS2
SMILES:   s1c2cc(NC(=O)CCC)ccc2nc1SCC=C
InChI:   InChI=1/C14H16N2OS2/c1-3-5-13(17)15-10-6-7-11-12(9-10)19-14(16-11)18-8-4-2/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.427 g/mol  logS: -5.1158  SlogP: 4.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195537  Sterimol/B1: 3.04927  Sterimol/B2: 3.26433  Sterimol/B3: 3.32342
  Sterimol/B4: 5.2707  Sterimol/L: 19.5456 
 
 Surface and Volume Properties
  Accessible surface: 555.533  Positive charged surface: 322.969  Negative charged surface: 232.563  Volume: 278.375
  Hydrophobic surface: 374.97  Hydrophilic surface: 180.563
 
 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.