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COMGENEX-ZINC05099914

 MMsINC code: MMs01175408
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CCOCC3)C)CC2)cc1
InChI:   InChI=1/C20H25N5O2S/c1-14-21-18-7-8-25(20(26)23-15-3-5-16(28-2)6-4-15)13-17(18)19(22-14)24-9-11-27-12-10-24/h3-6H,7-13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -3.87359  SlogP: 3.20009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699608  Sterimol/B1: 2.56384  Sterimol/B2: 3.26841  Sterimol/B3: 5.48124
  Sterimol/B4: 8.15926  Sterimol/L: 18.7346 
 
 Surface and Volume Properties
  Accessible surface: 678.219  Positive charged surface: 476.281  Negative charged surface: 201.937  Volume: 377.375
  Hydrophobic surface: 554.887  Hydrophilic surface: 123.332
 
 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.