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MAYBRIDGE-ZINC01030443

 MMsINC code: MMs02149400
Type: Neutral
Formula: C16H9Cl2F2N3OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)Nc1scc(n1)-c1cc(F)c(F)cc1
InChI:   InChI=1/C16H9Cl2F2N3OS/c17-9-2-4-13(10(18)6-9)21-15(24)23-16-22-14(7-25-16)8-1-3-11(19)12(20)5-8/h1-7H,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.236 g/mol  logS: -7.17714  SlogP: 6.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722024  Sterimol/B1: 2.50042  Sterimol/B2: 3.07817  Sterimol/B3: 3.74454
  Sterimol/B4: 5.27718  Sterimol/L: 20.0005 
 
 Surface and Volume Properties
  Accessible surface: 591.174  Positive charged surface: 220.323  Negative charged surface: 370.851  Volume: 309.75
  Hydrophobic surface: 517.16  Hydrophilic surface: 74.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.