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PUBCHEM-ZINC06756339

 MMsINC code: MMs03852266
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(NCCCCCC)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C22H30N2O3S/c1-3-5-6-10-17-23-28(26,27)20-15-13-19(14-16-20)24-22(25)21(4-2)18-11-8-7-9-12-18/h7-9,11-16,21,23H,3-6,10,17H2,1-2H3,(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -6.04595  SlogP: 4.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874591  Sterimol/B1: 2.22686  Sterimol/B2: 4.67735  Sterimol/B3: 4.84824
  Sterimol/B4: 9.49387  Sterimol/L: 20.0452 
 
 Surface and Volume Properties
  Accessible surface: 739.948  Positive charged surface: 474.836  Negative charged surface: 265.111  Volume: 399
  Hydrophobic surface: 581.8  Hydrophilic surface: 158.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.