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ENAMINE-ZINC03431491

 MMsINC code: MMs01437915
Type: Neutral
Formula: C19H27F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)N1CCCCC1)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H26F3N3O3S/c1-15(18(26)24-9-5-2-6-10-24)23-11-13-25(14-12-23)29(27,28)17-8-4-3-7-16(17)19(20,21)22/h3-4,7-8,15H,2,5-6,9-14H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.503 g/mol  logS: -3.52527  SlogP: 1.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522243  Sterimol/B1: 2.43011  Sterimol/B2: 3.25699  Sterimol/B3: 5.12271
  Sterimol/B4: 5.48117  Sterimol/L: 18.9182 
 
 Surface and Volume Properties
  Accessible surface: 649.354  Positive charged surface: 405.133  Negative charged surface: 244.221  Volume: 380.25
  Hydrophobic surface: 473.624  Hydrophilic surface: 175.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01437916
ENAMINE-ZINC03431491