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ASINEX-ZINC04860865

 MMsINC code: MMs00387565
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnc(n1CCCOC)-c1ccoc1C
InChI:   InChI=1/C20H23N3O3S/c1-14-5-7-16(8-6-14)18(24)13-27-20-22-21-19(17-9-12-26-15(17)2)23(20)10-4-11-25-3/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)=68.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -7.01581  SlogP: 4.43284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400819  Sterimol/B1: 3.50735  Sterimol/B2: 4.26366  Sterimol/B3: 5.61229
  Sterimol/B4: 6.93761  Sterimol/L: 18.9799 
 
 Surface and Volume Properties
  Accessible surface: 688.767  Positive charged surface: 421.836  Negative charged surface: 266.931  Volume: 371.75
  Hydrophobic surface: 571.414  Hydrophilic surface: 117.353
 
 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.