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IFLAB-ZINC00351591

 MMsINC code: MMs01978228
Type: Neutral
Formula: C20H17NS2
SMILES:   S1c2c(N=C(CC1c1ccc(cc1)C)c1sccc1)cccc2
InChI:   InChI=1/C20H17NS2/c1-14-8-10-15(11-9-14)20-13-17(18-7-4-12-22-18)21-16-5-2-3-6-19(16)23-20/h2-12,20H,13H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -6.70907  SlogP: 6.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625137  Sterimol/B1: 3.61412  Sterimol/B2: 3.62451  Sterimol/B3: 6.38957
  Sterimol/B4: 7.36358  Sterimol/L: 15.0763 
 
 Surface and Volume Properties
  Accessible surface: 577.542  Positive charged surface: 287.855  Negative charged surface: 289.687  Volume: 322.5
  Hydrophobic surface: 547.142  Hydrophilic surface: 30.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.