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COMGENEX-ZINC06834607

 MMsINC code: MMs01213651
Type: Ionized
Formula: C18H27FN3O2S+
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C18H26FN3O2S/c1-12(2)18-22(17(24)13-5-7-14(19)8-6-13)15(11-25-18)16(23)20-9-10-21(3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,20,23)/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.497 g/mol  logS: -3.51827  SlogP: 0.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998677  Sterimol/B1: 2.28853  Sterimol/B2: 3.74541  Sterimol/B3: 5.34209
  Sterimol/B4: 7.79631  Sterimol/L: 15.6098 
 
 Surface and Volume Properties
  Accessible surface: 625.429  Positive charged surface: 441.236  Negative charged surface: 184.193  Volume: 357.125
  Hydrophobic surface: 450.447  Hydrophilic surface: 174.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01213650
COMGENEX-ZINC06834607