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COMGENEX-ZINC06764995

 MMsINC code: MMs01200461
Type: Ionized
Formula: C17H23F3N3O2S+
SMILES:   S1CC(=O)N(CCC(=O)NCC[NH+](C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H22F3N3O2S/c1-22(2)10-8-21-14(24)7-9-23-15(25)11-26-16(23)12-3-5-13(6-4-12)17(18,19)20/h3-6,16H,7-11H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.45 g/mol  logS: -3.43101  SlogP: 1.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666579  Sterimol/B1: 2.85167  Sterimol/B2: 4.2522  Sterimol/B3: 4.49165
  Sterimol/B4: 8.26001  Sterimol/L: 15.8027 
 
 Surface and Volume Properties
  Accessible surface: 651.804  Positive charged surface: 403.369  Negative charged surface: 248.435  Volume: 350.875
  Hydrophobic surface: 364.931  Hydrophilic surface: 286.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01200460
COMGENEX-ZINC06764995