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COMGENEX-ZINC04873401

 MMsINC code: MMs01164343
Type: Ionized
Formula: C22H31FN3O2S+
SMILES:   S1CCN(C(=O)C[NH+](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/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.573 g/mol  logS: -4.32841  SlogP: 1.9891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230853  Sterimol/B1: 2.05232  Sterimol/B2: 3.73865  Sterimol/B3: 8.45206
  Sterimol/B4: 9.2438  Sterimol/L: 15.2229 
 
 Surface and Volume Properties
  Accessible surface: 734.479  Positive charged surface: 455.223  Negative charged surface: 279.256  Volume: 423.625
  Hydrophobic surface: 522.322  Hydrophilic surface: 212.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01164342
COMGENEX-ZINC04873401