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ASINEX-ZINC04860870

 MMsINC code: MMs00387570
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CCCOC)-c1ccoc1C
InChI:   InChI=1/C20H23N3O4S/c1-14-17(9-12-27-14)19-21-22-20(23(19)10-4-11-25-2)28-13-18(24)15-5-7-16(26-3)8-6-15/h5-9,12H,4,10-11,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -6.59227  SlogP: 4.13302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03872  Sterimol/B1: 2.3369  Sterimol/B2: 2.48011  Sterimol/B3: 5.46541
  Sterimol/B4: 10.0522  Sterimol/L: 19.5356 
 
 Surface and Volume Properties
  Accessible surface: 705.963  Positive charged surface: 454.053  Negative charged surface: 251.91  Volume: 382
  Hydrophobic surface: 577.386  Hydrophilic surface: 128.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.