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COMGENEX-ZINC06837794

 MMsINC code: MMs01215987
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1c(cccc1C(C)C)C(C)C)C1CC1)C(OCC)=O
InChI:   InChI=1/C23H31N3O3S/c1-6-29-22(27)19-13-30-20(24-19)12-26(16-10-11-16)23(28)25-21-17(14(2)3)8-7-9-18(21)15(4)5/h7-9,13-16H,6,10-12H2,1-5H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.58761  SlogP: 6.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133578  Sterimol/B1: 2.6664  Sterimol/B2: 3.4752  Sterimol/B3: 6.17972
  Sterimol/B4: 9.2471  Sterimol/L: 15.9713 
 
 Surface and Volume Properties
  Accessible surface: 687.036  Positive charged surface: 435.463  Negative charged surface: 251.572  Volume: 426.125
  Hydrophobic surface: 502.765  Hydrophilic surface: 184.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.