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CHEMDIV-ZINC04901742

 MMsINC code: MMs00962269
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C20H25N3O4S/c1-27-18-11-9-17(10-12-18)23(28(25,26)19-8-5-13-21-14-19)15-20(24)22-16-6-3-2-4-7-16/h5,8-14,16H,2-4,6-7,15H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.55825  SlogP: 2.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908034  Sterimol/B1: 2.37496  Sterimol/B2: 3.85703  Sterimol/B3: 4.25562
  Sterimol/B4: 12.2802  Sterimol/L: 16.0167 
 
 Surface and Volume Properties
  Accessible surface: 661.613  Positive charged surface: 473.289  Negative charged surface: 188.324  Volume: 376
  Hydrophobic surface: 556.515  Hydrophilic surface: 105.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.