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ENAMINE-ZINC03422289

 MMsINC code: MMs01432582
Type: Neutral
Formula: C18H16ClF3N2O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)\C=C\c2sccc2)cc1C(F)(F)F
InChI:   InChI=1/C18H16ClF3N2O3S2/c19-16-5-4-14(12-15(16)18(20,21)22)29(26,27)24-9-7-23(8-10-24)17(25)6-3-13-2-1-11-28-13/h1-6,11-12H,7-10H2/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.916 g/mol  logS: -5.38509  SlogP: 4.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591479  Sterimol/B1: 3.43929  Sterimol/B2: 3.72334  Sterimol/B3: 4.91358
  Sterimol/B4: 6.62785  Sterimol/L: 19.1017 
 
 Surface and Volume Properties
  Accessible surface: 659.82  Positive charged surface: 263.905  Negative charged surface: 395.915  Volume: 365.25
  Hydrophobic surface: 478.516  Hydrophilic surface: 181.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.