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COMGENEX-ZINC04572891

 MMsINC code: MMs01147970
Type: Neutral
Formula: C22H28N2O4S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)COC)CCCOC)c1ccccc1
InChI:   InChI=1/C22H28N2O4S/c1-27-13-6-11-23(21(26)16-28-2)15-20(25)24-12-9-19-18(10-14-29-19)22(24)17-7-4-3-5-8-17/h3-5,7-8,10,14,22H,6,9,11-13,15-16H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=111.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -3.73709  SlogP: 2.82917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807745  Sterimol/B1: 3.11439  Sterimol/B2: 3.79674  Sterimol/B3: 3.89587
  Sterimol/B4: 10.2076  Sterimol/L: 16.6725 
 
 Surface and Volume Properties
  Accessible surface: 722.16  Positive charged surface: 497.981  Negative charged surface: 224.179  Volume: 400.75
  Hydrophobic surface: 651.18  Hydrophilic surface: 70.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.