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COMGENEX-ZINC04571381

 MMsINC code: MMs01147214
Type: Neutral
Formula: C21H28FN3O2S
SMILES:   S(C(C(=O)NCCCCC)C)C1=NC(C)=C(Cc2ccc(F)cc2)C(=O)N1C
InChI:   InChI=1/C21H28FN3O2S/c1-5-6-7-12-23-19(26)15(3)28-21-24-14(2)18(20(27)25(21)4)13-16-8-10-17(22)11-9-16/h8-11,15H,5-7,12-13H2,1-4H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -6.10775  SlogP: 3.89827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058463  Sterimol/B1: 3.63723  Sterimol/B2: 4.37308  Sterimol/B3: 5.09081
  Sterimol/B4: 7.03953  Sterimol/L: 20.7834 
 
 Surface and Volume Properties
  Accessible surface: 706.746  Positive charged surface: 477.458  Negative charged surface: 229.288  Volume: 394.125
  Hydrophobic surface: 572.553  Hydrophilic surface: 134.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.