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ENAMINE-ZINC04601700

 MMsINC code: MMs01550399
Type: Neutral
Formula: C22H19N5O2S
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C22H19N5O2S/c1-14(28)16-7-6-8-17(11-16)26-21(29)15(2)30-22-19-12-25-27(20(19)23-13-24-22)18-9-4-3-5-10-18/h3-13,15H,1-2H3,(H,26,29)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -7.0214  SlogP: 4.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187893  Sterimol/B1: 2.45479  Sterimol/B2: 2.5909  Sterimol/B3: 4.8181
  Sterimol/B4: 7.22812  Sterimol/L: 21.7673 
 
 Surface and Volume Properties
  Accessible surface: 704.031  Positive charged surface: 408.201  Negative charged surface: 289.854  Volume: 384.75
  Hydrophobic surface: 524.992  Hydrophilic surface: 179.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.