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PUBCHEM-ZINC04796036

 MMsINC code: MMs03172472
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0001 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: 0.0664485  Sterimol/B1: 2.51444  Sterimol/B2: 3.30805  Sterimol/B3: 3.95551
  Sterimol/B4: 9.46227  Sterimol/L: 18.1939 
 
 Surface and Volume Properties
  Accessible surface: 698.879  Positive charged surface: 500.487  Negative charged surface: 198.391  Volume: 406.625
  Hydrophobic surface: 607.739  Hydrophilic surface: 91.14
 
 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.