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ENAMINE-ZINC02630702

 MMsINC code: MMs01262002
Type: Neutral
Formula: C16H13ClFN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2sc3cc(F)ccc3n2)C)cc1
InChI:   InChI=1/C16H13ClFN3O3S2/c1-21(26(23,24)12-5-2-10(17)3-6-12)9-15(22)20-16-19-13-7-4-11(18)8-14(13)25-16/h2-8H,9H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.881 g/mol  logS: -5.61099  SlogP: 3.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364089  Sterimol/B1: 2.21554  Sterimol/B2: 2.33851  Sterimol/B3: 4.8556
  Sterimol/B4: 6.66089  Sterimol/L: 20.1282 
 
 Surface and Volume Properties
  Accessible surface: 613.734  Positive charged surface: 287.99  Negative charged surface: 325.743  Volume: 331.125
  Hydrophobic surface: 486.865  Hydrophilic surface: 126.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.