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COMGENEX-ZINC04928078

 MMsINC code: MMs01170494
Type: Neutral
Formula: C21H37N3O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C21H37N3O4S/c1-5-7-10-17(6-2)21(26)24(12-9-14-28-4)15-19-23-18(16-29-19)20(25)22-11-8-13-27-3/h16-17H,5-15H2,1-4H3,(H,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.61 g/mol  logS: -3.58612  SlogP: 3.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080454  Sterimol/B1: 2.45183  Sterimol/B2: 6.08184  Sterimol/B3: 6.78363
  Sterimol/B4: 8.46074  Sterimol/L: 21.8213 
 
 Surface and Volume Properties
  Accessible surface: 794.577  Positive charged surface: 613.978  Negative charged surface: 180.598  Volume: 434
  Hydrophobic surface: 656.913  Hydrophilic surface: 137.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.