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PUBCHEM-ZINC04715576

MMsINC code: MMs03162453

Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C22H30N2O3S/c1-17(2)15-16-23-22(25)14-11-19-9-12-21(13-10-19)28(26,27)24-18(3)20-7-5-4-6-8-20/h4-10,12-13,17-18,24H,11,14-16H2,1-3H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -4.96691  SlogP: 3.91647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290825  Sterimol/B1: 2.21042  Sterimol/B2: 4.40694  Sterimol/B3: 4.41666
  Sterimol/B4: 5.87414  Sterimol/L: 24.3521 
 
 Surface and Volume Properties
  Accessible surface: 721.066  Positive charged surface: 443.065  Negative charged surface: 278.001  Volume: 402.375
  Hydrophobic surface: 543.412  Hydrophilic surface: 177.654
 
 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.