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IBS-ZINC02272871

 MMsINC code: MMs01820813
Type: Neutral
Formula: C22H24N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCCC)N(CC(C)=C)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C22H24N2OS2/c1-4-5-12-26-22-23-20-18(21(25)24(22)13-14(2)3)17-11-10-15-8-6-7-9-16(15)19(17)27-20/h6-9H,2,4-5,10-13H2,1,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -7.58322  SlogP: 6.06634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319002  Sterimol/B1: 2.74378  Sterimol/B2: 3.106  Sterimol/B3: 3.34995
  Sterimol/B4: 9.64478  Sterimol/L: 18.4788 
 
 Surface and Volume Properties
  Accessible surface: 668.583  Positive charged surface: 422.127  Negative charged surface: 246.456  Volume: 383.625
  Hydrophobic surface: 560.734  Hydrophilic surface: 107.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.