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ENAMINE-ZINC05263970

 MMsINC code: MMs01604996
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CC(=O)N1c2c(NC(=O)CC1C)cccc2)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c1-15-12-20(27)24-17-10-6-7-11-18(17)26(15)21(28)14-29-22-23-13-19(25(22)2)16-8-4-3-5-9-16/h3-11,13,15H,12,14H2,1-2H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.35193  SlogP: 4.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058276  Sterimol/B1: 2.17656  Sterimol/B2: 3.08776  Sterimol/B3: 6.41278
  Sterimol/B4: 7.3903  Sterimol/L: 18.5996 
 
 Surface and Volume Properties
  Accessible surface: 662.696  Positive charged surface: 406.54  Negative charged surface: 256.156  Volume: 380.875
  Hydrophobic surface: 498.434  Hydrophilic surface: 164.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.