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CHEMBRIDGE-ZINC05027989

 MMsINC code: MMs00828942
Type: Neutral
Formula: C20H22N6O2S
SMILES:   S=C(Nc1nn(nn1)CCCC)NC(=O)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C20H22N6O2S/c1-2-3-12-26-24-19(23-25-26)22-20(29)21-18(27)16-10-7-11-17(13-16)28-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3,(H2,21,22,24,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.502 g/mol  logS: -6.12717  SlogP: 3.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218227  Sterimol/B1: 2.21633  Sterimol/B2: 3.52906  Sterimol/B3: 5.03176
  Sterimol/B4: 5.82785  Sterimol/L: 25.342 
 
 Surface and Volume Properties
  Accessible surface: 733.807  Positive charged surface: 431.151  Negative charged surface: 302.656  Volume: 384
  Hydrophobic surface: 516.886  Hydrophilic surface: 216.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.