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CHEMBLOCK-ZINC01088447

 MMsINC code: MMs00515931
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CCCCC1c1cccnc1
InChI:   InChI=1/C21H25N3O4S/c25-21(24-11-2-1-5-20(24)18-4-3-10-22-16-18)17-6-8-19(9-7-17)29(26,27)23-12-14-28-15-13-23/h3-4,6-10,16,20H,1-2,5,11-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -2.89397  SlogP: 2.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619411  Sterimol/B1: 2.59246  Sterimol/B2: 3.02353  Sterimol/B3: 5.02747
  Sterimol/B4: 8.04366  Sterimol/L: 16.7107 
 
 Surface and Volume Properties
  Accessible surface: 646.809  Positive charged surface: 460.766  Negative charged surface: 186.043  Volume: 378.375
  Hydrophobic surface: 550.498  Hydrophilic surface: 96.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.