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ASINEX-ZINC00791307

 MMsINC code: MMs00164981
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCOCC1)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H21N3O3S/c1-13-3-4-15(9-14(13)2)16-11-27-19-18(16)20(25)23(12-21-19)10-17(24)22-5-7-26-8-6-22/h3-4,9,11-12H,5-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.67903  SlogP: 3.00634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661137  Sterimol/B1: 2.05677  Sterimol/B2: 3.47257  Sterimol/B3: 3.93228
  Sterimol/B4: 9.80534  Sterimol/L: 16.5356 
 
 Surface and Volume Properties
  Accessible surface: 627.914  Positive charged surface: 409.112  Negative charged surface: 218.802  Volume: 353.875
  Hydrophobic surface: 533.433  Hydrophilic surface: 94.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.