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IBS-ZINC02417930

 MMsINC code: MMs01857446
Type: Neutral
Formula: C16H22N2OS2
SMILES:   s1c2cc(NC(=O)C(C)(C)C)ccc2nc1SCCCC
InChI:   InChI=1/C16H22N2OS2/c1-5-6-9-20-15-18-12-8-7-11(10-13(12)21-15)17-14(19)16(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -5.55209  SlogP: 5.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02295  Sterimol/B1: 3.22262  Sterimol/B2: 3.52731  Sterimol/B3: 3.73228
  Sterimol/B4: 4.87401  Sterimol/L: 19.6912 
 
 Surface and Volume Properties
  Accessible surface: 607.704  Positive charged surface: 373.469  Negative charged surface: 234.235  Volume: 313.5
  Hydrophobic surface: 447.861  Hydrophilic surface: 159.843
 
 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.