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COMGENEX-ZINC06801816

 MMsINC code: MMs01211205
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCNC(=O)C1CCC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O2S/c1-3-18-17-13-19(21(28)24-12-11-23-20(27)15-5-4-6-15)29-22(17)26(25-18)16-9-7-14(2)8-10-16/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.0885  SlogP: 3.60389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214945  Sterimol/B1: 2.05369  Sterimol/B2: 2.51454  Sterimol/B3: 4.0101
  Sterimol/B4: 11.7133  Sterimol/L: 19.788 
 
 Surface and Volume Properties
  Accessible surface: 746.866  Positive charged surface: 346.249  Negative charged surface: 228.044  Volume: 400.5
  Hydrophobic surface: 627.746  Hydrophilic surface: 119.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.