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COMGENEX-ZINC04873401

 MMsINC code: MMs01164342
Type: Neutral
Formula: C22H30FN3O2S
SMILES:   S1CCN(C(=O)CN(C(C)C)CC(=O)N(CC=C)CC=C)C1c1ccc(F)cc1
InChI:   InChI=1/C22H30FN3O2S/c1-5-11-24(12-6-2)20(27)15-25(17(3)4)16-21(28)26-13-14-29-22(26)18-7-9-19(23)10-8-18/h5-10,17,22H,1-2,11-16H2,3-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -4.3528  SlogP: 3.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210555  Sterimol/B1: 2.18524  Sterimol/B2: 3.87186  Sterimol/B3: 7.71172
  Sterimol/B4: 8.90476  Sterimol/L: 16.1639 
 
 Surface and Volume Properties
  Accessible surface: 713.734  Positive charged surface: 429.945  Negative charged surface: 283.789  Volume: 416.25
  Hydrophobic surface: 500.218  Hydrophilic surface: 213.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01164343
COMGENEX-ZINC04873401