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COMGENEX-ZINC06801719

 MMsINC code: MMs01211099
Type: Neutral
Formula: C22H28N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCNC(=O)C(C)C)CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H28N4O2S/c1-5-18-17-13-19(21(28)24-12-6-11-23-20(27)14(2)3)29-22(17)26(25-18)16-9-7-15(4)8-10-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -5.87709  SlogP: 3.84989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179267  Sterimol/B1: 2.02934  Sterimol/B2: 2.4828  Sterimol/B3: 4.15039
  Sterimol/B4: 11.7064  Sterimol/L: 20.5225 
 
 Surface and Volume Properties
  Accessible surface: 762.664  Positive charged surface: 484.512  Negative charged surface: 274.058  Volume: 407.25
  Hydrophobic surface: 605.765  Hydrophilic surface: 156.899
 
 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.