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COMGENEX-ZINC06801726

 MMsINC code: MMs01211106
Type: Neutral
Formula: C20H24N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCNC(=O)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C20H24N4O2S/c1-13(2)18-16-12-17(19(26)22-11-7-10-21-14(3)25)27-20(16)24(23-18)15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,21,25)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -5.2014  SlogP: 3.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236434  Sterimol/B1: 2.36898  Sterimol/B2: 2.47114  Sterimol/B3: 4.87999
  Sterimol/B4: 10.2654  Sterimol/L: 19.1507 
 
 Surface and Volume Properties
  Accessible surface: 707.706  Positive charged surface: 424.414  Negative charged surface: 278.512  Volume: 373.625
  Hydrophobic surface: 557.766  Hydrophilic surface: 149.94
 
 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.