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COMGENEX-ZINC04559826

 MMsINC code: MMs01145979
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   ClCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1C)CCOC
InChI:   InChI=1/C21H25ClN2O3S/c1-15-5-3-4-6-16(15)21-17-8-12-28-18(17)7-9-24(21)20(26)14-23(10-11-27-2)19(25)13-22/h3-6,8,12,21H,7,9-11,13-14H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=117.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.63188  SlogP: 3.33989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126392  Sterimol/B1: 2.39572  Sterimol/B2: 4.09481  Sterimol/B3: 5.72839
  Sterimol/B4: 8.58903  Sterimol/L: 15.5072 
 
 Surface and Volume Properties
  Accessible surface: 665.291  Positive charged surface: 405.077  Negative charged surface: 260.214  Volume: 388.5
  Hydrophobic surface: 556.755  Hydrophilic surface: 108.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.