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ENAMINE-ZINC03184836

 MMsINC code: MMs01299020
Type: Neutral
Formula: C22H19N5O2S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C22H19N5O2S/c28-21(27-25-13-15-5-3-9-23-12-15)19(26-22(29)20-8-4-10-30-20)11-16-14-24-18-7-2-1-6-17(16)18/h1-10,12-14,19,24H,11H2,(H,26,29)(H,27,28)/b25-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -4.37852  SlogP: 3.11577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279399  Sterimol/B1: 2.2129  Sterimol/B2: 4.75966  Sterimol/B3: 5.74173
  Sterimol/B4: 6.78737  Sterimol/L: 19.2724 
 
 Surface and Volume Properties
  Accessible surface: 673.5  Positive charged surface: 402.952  Negative charged surface: 267.752  Volume: 384.875
  Hydrophobic surface: 518.099  Hydrophilic surface: 155.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.