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CHEMDIV-ZINC04778549

 MMsINC code: MMs00953201
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)Nc1cc(ccc1)C(OCC)=O)C
InChI:   InChI=1/C22H32N2O4S/c1-4-28-22(27)17-6-5-7-18(14-17)23-21(26)19(12-13-29-3)24-20(25)16-10-8-15(2)9-11-16/h5-7,14-16,19H,4,8-13H2,1-3H3,(H,23,26)(H,24,25)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -6.03187  SlogP: 3.866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314477  Sterimol/B1: 3.51643  Sterimol/B2: 3.62862  Sterimol/B3: 3.64622
  Sterimol/B4: 7.30349  Sterimol/L: 20.3291 
 
 Surface and Volume Properties
  Accessible surface: 715.269  Positive charged surface: 472.821  Negative charged surface: 242.449  Volume: 413
  Hydrophobic surface: 540.044  Hydrophilic surface: 175.225
 
 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.