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COMGENEX-ZINC06777534

 MMsINC code: MMs01209913
Type: Neutral
Formula: C18H25F2N3O2S
SMILES:   S1C(CC)C(=O)N(CCN(C(=O)NC(C)C)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C18H25F2N3O2S/c1-5-15-16(24)23(9-8-22(4)18(25)21-11(2)3)17(26-15)13-7-6-12(19)10-14(13)20/h6-7,10-11,15,17H,5,8-9H2,1-4H3,(H,21,25)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.479 g/mol  logS: -4.12763  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769437  Sterimol/B1: 3.96633  Sterimol/B2: 4.15594  Sterimol/B3: 4.1843
  Sterimol/B4: 7.91924  Sterimol/L: 17.4667 
 
 Surface and Volume Properties
  Accessible surface: 636.286  Positive charged surface: 403.929  Negative charged surface: 232.356  Volume: 357.375
  Hydrophobic surface: 497.595  Hydrophilic surface: 138.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.