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COMGENEX-ZINC05096593

 MMsINC code: MMs01174532
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H31N3O3S/c1-16(2)10-23-22(27)19-15-29-20(24-19)12-25(11-17(3)4)21(26)14-28-13-18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=79.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -3.79756  SlogP: 4.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937278  Sterimol/B1: 2.13267  Sterimol/B2: 5.54389  Sterimol/B3: 6.57011
  Sterimol/B4: 9.24422  Sterimol/L: 16.875 
 
 Surface and Volume Properties
  Accessible surface: 774.807  Positive charged surface: 490.403  Negative charged surface: 284.404  Volume: 417.875
  Hydrophobic surface: 607.583  Hydrophilic surface: 167.224
 
 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.