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IFLAB-ZINC04585703

 MMsINC code: MMs02063828
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1ccccc1SCC)C
InChI:   InChI=1/C15H16N2O2S2/c1-4-20-12-8-6-5-7-11(12)14(19)17-15-16-9(2)13(21-15)10(3)18/h5-8H,4H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.95343  SlogP: 4.01842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960105  Sterimol/B1: 1.969  Sterimol/B2: 2.37868  Sterimol/B3: 2.51594
  Sterimol/B4: 8.99078  Sterimol/L: 16.1067 
 
 Surface and Volume Properties
  Accessible surface: 557.392  Positive charged surface: 322.198  Negative charged surface: 235.194  Volume: 291.375
  Hydrophobic surface: 430.585  Hydrophilic surface: 126.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.