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ASINEX-ZINC00791293

 MMsINC code: MMs00164973
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-14-5-7-15(8-6-14)16-12-26-19-18(16)20(25)23(13-21-19)11-17(24)22-9-3-2-4-10-22/h5-8,12-13H,2-4,9-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.66778  SlogP: 3.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624209  Sterimol/B1: 2.22831  Sterimol/B2: 3.48659  Sterimol/B3: 3.92122
  Sterimol/B4: 9.96488  Sterimol/L: 16.4426 
 
 Surface and Volume Properties
  Accessible surface: 616.68  Positive charged surface: 392.237  Negative charged surface: 224.442  Volume: 348.25
  Hydrophobic surface: 535.838  Hydrophilic surface: 80.842
 
 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.