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COMGENEX-ZINC04408623

 MMsINC code: MMs01137268
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccc(SC)cc1)C(OCC)=O
InChI:   InChI=1/C20H27N3O3S2/c1-4-6-7-12-23(13-18-22-17(14-28-18)19(24)26-5-2)20(25)21-15-8-10-16(27-3)11-9-15/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=55.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.23423  SlogP: 5.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767293  Sterimol/B1: 3.84179  Sterimol/B2: 4.16409  Sterimol/B3: 6.20554
  Sterimol/B4: 9.92585  Sterimol/L: 18.7426 
 
 Surface and Volume Properties
  Accessible surface: 761.888  Positive charged surface: 472.11  Negative charged surface: 289.778  Volume: 400.75
  Hydrophobic surface: 595.896  Hydrophilic surface: 165.992
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.