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PUBCHEM-ZINC00664731

 MMsINC code: MMs02723116
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S=C1N\C(=C\c2c3c(n(c2)CC(=O)N2CCCCC2)cccc3)\C(=O)N1C
InChI:   InChI=1/C20H22N4O2S/c1-22-19(26)16(21-20(22)27)11-14-12-24(17-8-4-3-7-15(14)17)13-18(25)23-9-5-2-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,21,27)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.61336  SlogP: 2.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658901  Sterimol/B1: 3.09913  Sterimol/B2: 3.5883  Sterimol/B3: 4.01221
  Sterimol/B4: 10.5799  Sterimol/L: 16.3149 
 
 Surface and Volume Properties
  Accessible surface: 648.951  Positive charged surface: 403.859  Negative charged surface: 239.931  Volume: 360.25
  Hydrophobic surface: 489.774  Hydrophilic surface: 159.177
 
 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.