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COMGENEX-ZINC04425453

 MMsINC code: MMs01139303
Type: Neutral
Formula: C22H30FN3O2S
SMILES:   s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CN(C(CC)C)C(=O)NCC
InChI:   InChI=1/C22H30FN3O2S/c1-5-17(4)26(22(28)24-6-2)15-21(27)25(14-20-16(3)11-12-29-20)13-18-7-9-19(23)10-8-18/h7-12,17H,5-6,13-15H2,1-4H3,(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -4.54624  SlogP: 5.08722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897448  Sterimol/B1: 2.13603  Sterimol/B2: 4.55488  Sterimol/B3: 5.49545
  Sterimol/B4: 9.72591  Sterimol/L: 15.2377 
 
 Surface and Volume Properties
  Accessible surface: 685.67  Positive charged surface: 415.156  Negative charged surface: 270.514  Volume: 410
  Hydrophobic surface: 575.419  Hydrophilic surface: 110.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.