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COMGENEX-ZINC06801727

 MMsINC code: MMs01211107
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCNC(=O)C1CCC1)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H28N4O2S/c1-15(2)20-18-14-19(30-23(18)27(26-20)17-10-4-3-5-11-17)22(29)25-13-7-12-24-21(28)16-8-6-9-16/h3-5,10-11,14-16H,6-9,12-13H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.01812  SlogP: 4.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021575  Sterimol/B1: 2.34428  Sterimol/B2: 2.50579  Sterimol/B3: 4.89892
  Sterimol/B4: 10.1868  Sterimol/L: 21.0232 
 
 Surface and Volume Properties
  Accessible surface: 770.158  Positive charged surface: 357.97  Negative charged surface: 240.581  Volume: 415
  Hydrophobic surface: 639.18  Hydrophilic surface: 130.978
 
 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.