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COMGENEX-ZINC04779549

 MMsINC code: MMs01159346
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCCCCC
InChI:   InChI=1/C22H32N2O2S/c1-2-3-10-15-23-20(25)19-16-27-22(18-13-8-5-9-14-18)24(19)21(26)17-11-6-4-7-12-17/h4,6-7,11-12,18-19,22H,2-3,5,8-10,13-16H2,1H3,(H,23,25)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -6.35283  SlogP: 4.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850204  Sterimol/B1: 3.47864  Sterimol/B2: 5.13271  Sterimol/B3: 5.14517
  Sterimol/B4: 5.36579  Sterimol/L: 18.8376 
 
 Surface and Volume Properties
  Accessible surface: 660.555  Positive charged surface: 471.661  Negative charged surface: 188.894  Volume: 391.5
  Hydrophobic surface: 556.68  Hydrophilic surface: 103.875
 
 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.