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ASINEX-ZINC00791280

 MMsINC code: MMs00164966
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCC(CC1)C)C2=O)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-14-7-9-22(10-8-14)17(24)11-23-13-21-19-18(20(23)25)16(12-26-19)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.70908  SlogP: 3.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071229  Sterimol/B1: 3.60239  Sterimol/B2: 3.77554  Sterimol/B3: 5.04036
  Sterimol/B4: 6.27289  Sterimol/L: 16.6446 
 
 Surface and Volume Properties
  Accessible surface: 616.114  Positive charged surface: 388.009  Negative charged surface: 228.105  Volume: 347.75
  Hydrophobic surface: 513.661  Hydrophilic surface: 102.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.