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COMGENEX-ZINC04367455

 MMsINC code: MMs01132731
Type: Neutral
Formula: C20H25N5OS2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1C)C)C(=O)NCCCCC
InChI:   InChI=1/C20H25N5OS2/c1-4-5-8-11-21-19(26)16-12-27-18(22-16)13-28-20-24-23-15(3)25(20)17-10-7-6-9-14(17)2/h6-7,9-10,12H,4-5,8,11,13H2,1-3H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.586 g/mol  logS: -5.80497  SlogP: 4.81934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847834  Sterimol/B1: 2.45851  Sterimol/B2: 4.43362  Sterimol/B3: 5.61535
  Sterimol/B4: 9.4519  Sterimol/L: 19.0824 
 
 Surface and Volume Properties
  Accessible surface: 745.214  Positive charged surface: 446.234  Negative charged surface: 298.98  Volume: 398
  Hydrophobic surface: 595.008  Hydrophilic surface: 150.206
 
 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.