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NCID-ZINC05809104

 MMsINC code: MMs02499035
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   S(CC\C(=N/N=C(\CCSCCO)/c1ccccc1)\c1ccccc1)CCO
InChI:   InChI=1/C22H28N2O2S2/c25-13-17-27-15-11-21(19-7-3-1-4-8-19)23-24-22(12-16-28-18-14-26)20-9-5-2-6-10-20/h1-10,25-26H,11-18H2/b23-21-,24-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -5.43302  SlogP: 4.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671467  Sterimol/B1: 2.50561  Sterimol/B2: 3.15462  Sterimol/B3: 4.61408
  Sterimol/B4: 11.5564  Sterimol/L: 18.4397 
 
 Surface and Volume Properties
  Accessible surface: 767.427  Positive charged surface: 503.892  Negative charged surface: 263.535  Volume: 416.25
  Hydrophobic surface: 586.331  Hydrophilic surface: 181.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.