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PUBCHEM-ZINC00666037

 MMsINC code: MMs02723424
Type: Neutral
Formula: C22H33N3O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C22H33N3O5S/c1-2-30-22(27)25-16-14-24(15-17-25)21(26)13-10-18-8-11-20(12-9-18)31(28,29)23-19-6-4-3-5-7-19/h8-9,11-12,19,23H,2-7,10,13-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.588 g/mol  logS: -3.29698  SlogP: 2.53087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346843  Sterimol/B1: 2.1629  Sterimol/B2: 3.21166  Sterimol/B3: 4.83818
  Sterimol/B4: 7.88353  Sterimol/L: 22.6591 
 
 Surface and Volume Properties
  Accessible surface: 769.245  Positive charged surface: 554.067  Negative charged surface: 215.178  Volume: 428.5
  Hydrophobic surface: 606.069  Hydrophilic surface: 163.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.