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CHEMDIV-ZINC02297585

 MMsINC code: MMs00873335
Type: Neutral
Formula: C22H24N2OS2
SMILES:   s1c-2c(c3c1N=C(SCC)N(C1CCCCC1)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C22H24N2OS2/c1-2-26-22-23-20-18(21(25)24(22)15-9-4-3-5-10-15)17-13-12-14-8-6-7-11-16(14)19(17)27-20/h6-8,11,15H,2-5,9-10,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -7.82419  SlogP: 6.04274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481513  Sterimol/B1: 2.53249  Sterimol/B2: 3.41992  Sterimol/B3: 3.86743
  Sterimol/B4: 10.2475  Sterimol/L: 16.3647 
 
 Surface and Volume Properties
  Accessible surface: 641.594  Positive charged surface: 421.962  Negative charged surface: 219.631  Volume: 377.75
  Hydrophobic surface: 576.392  Hydrophilic surface: 65.202
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.