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PUBCHEM-ZINC04796038

 MMsINC code: MMs03172473
Type: Neutral
Formula: C22H32N2O3S
SMILES:   S1CC(N(C(=O)NCc2ccccc2)C1C1CCCCC1)C(OCCCC)=O
InChI:   InChI=1/C22H32N2O3S/c1-2-3-14-27-21(25)19-16-28-20(18-12-8-5-9-13-18)24(19)22(26)23-15-17-10-6-4-7-11-17/h4,6-7,10-11,18-20H,2-3,5,8-9,12-16H2,1H3,(H,23,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.575 g/mol  logS: -5.91443  SlogP: 4.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767167  Sterimol/B1: 2.8889  Sterimol/B2: 5.14607  Sterimol/B3: 5.3353
  Sterimol/B4: 6.27815  Sterimol/L: 18.4106 
 
 Surface and Volume Properties
  Accessible surface: 686.23  Positive charged surface: 478.867  Negative charged surface: 207.363  Volume: 399
  Hydrophobic surface: 577.902  Hydrophilic surface: 108.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.