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COMGENEX-ZINC06707981

 MMsINC code: MMs01189820
Type: Neutral
Formula: C20H27N3O4S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)CCOC
InChI:   InChI=1/C20H27N3O4S/c1-22(2)17-8-7-16(21-19(24)14-27-4)12-15(17)13-23(9-10-26-3)20(25)18-6-5-11-28-18/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=248.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.41437  SlogP: 2.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883495  Sterimol/B1: 2.10043  Sterimol/B2: 2.43573  Sterimol/B3: 6.32518
  Sterimol/B4: 9.00869  Sterimol/L: 18.7714 
 
 Surface and Volume Properties
  Accessible surface: 664.295  Positive charged surface: 524.029  Negative charged surface: 140.266  Volume: 384.875
  Hydrophobic surface: 589.514  Hydrophilic surface: 74.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.