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PUBCHEM-ZINC05014768

 MMsINC code: MMs03189682
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S\1\C(=C\c2c3c(n(c2)CC(=O)NCCOC)cccc3)\C(=O)N(CC)/C/1=N\CC
InChI:   InChI=1/C21H26N4O3S/c1-4-22-21-25(5-2)20(27)18(29-21)12-15-13-24(14-19(26)23-10-11-28-3)17-9-7-6-8-16(15)17/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,26)/b18-12-,22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.23298  SlogP: 2.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029828  Sterimol/B1: 2.06617  Sterimol/B2: 3.08845  Sterimol/B3: 3.43723
  Sterimol/B4: 11.871  Sterimol/L: 19.3905 
 
 Surface and Volume Properties
  Accessible surface: 726.938  Positive charged surface: 486.796  Negative charged surface: 234.381  Volume: 395.625
  Hydrophobic surface: 546.442  Hydrophilic surface: 180.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.