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ENAMINE-ZINC04827931

 MMsINC code: MMs01553938
Type: Neutral
Formula: C22H21N5OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nnc(n1-c1ccccc1C(C)C)-c1cccnc1
InChI:   InChI=1/C22H21N5OS/c1-15(2)17-8-3-4-10-19(17)27-21(16-7-5-11-23-13-16)25-26-22(27)29-14-20(28)18-9-6-12-24-18/h3-13,15,24H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.51 g/mol  logS: -6.63821  SlogP: 4.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121104  Sterimol/B1: 2.53666  Sterimol/B2: 4.17232  Sterimol/B3: 7.08144
  Sterimol/B4: 7.41308  Sterimol/L: 18.533 
 
 Surface and Volume Properties
  Accessible surface: 657.196  Positive charged surface: 371.476  Negative charged surface: 285.72  Volume: 384
  Hydrophobic surface: 466.88  Hydrophilic surface: 190.316
 
 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.