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CHEMDIV-ZINC06802541

 MMsINC code: MMs01029609
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S1CC(=O)N(c2cccnc12)CC(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C21H26N4O2S/c1-3-24(17-8-4-7-16(2)13-17)12-6-11-22-19(26)14-25-18-9-5-10-23-21(18)28-15-20(25)27/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.60156  SlogP: 2.86152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333782  Sterimol/B1: 2.31879  Sterimol/B2: 2.38656  Sterimol/B3: 4.48924
  Sterimol/B4: 8.23672  Sterimol/L: 19.6807 
 
 Surface and Volume Properties
  Accessible surface: 701.009  Positive charged surface: 459.7  Negative charged surface: 241.309  Volume: 387
  Hydrophobic surface: 522.281  Hydrophilic surface: 178.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.