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IBS-ZINC00531477

 MMsINC code: MMs01747926
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(C)C
InChI:   InChI=1/C18H18N2OS2/c1-12(2)11-22-18-20-15-9-8-14(10-16(15)23-18)19-17(21)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.39387  SlogP: 5.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154767  Sterimol/B1: 2.45895  Sterimol/B2: 3.12574  Sterimol/B3: 4.00779
  Sterimol/B4: 5.32445  Sterimol/L: 20.7092 
 
 Surface and Volume Properties
  Accessible surface: 615.369  Positive charged surface: 339.281  Negative charged surface: 276.088  Volume: 323.75
  Hydrophobic surface: 484.357  Hydrophilic surface: 131.012
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.