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PUBCHEM-ZINC03048275

 MMsINC code: MMs02985923
Type: Neutral
Formula: C14H10ClF6N3O2S
SMILES:   Clc1cc(cnc1N(NS(=O)(=O)c1cc(ccc1)C(F)(F)F)C)C(F)(F)F
InChI:   InChI=1/C14H10ClF6N3O2S/c1-24(12-11(15)6-9(7-22-12)14(19,20)21)23-27(25,26)10-4-2-3-8(5-10)13(16,17)18/h2-7,23H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.76 g/mol  logS: -5.00274  SlogP: 4.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841724  Sterimol/B1: 2.11419  Sterimol/B2: 4.76866  Sterimol/B3: 4.83775
  Sterimol/B4: 5.92594  Sterimol/L: 15.3599 
 
 Surface and Volume Properties
  Accessible surface: 557.687  Positive charged surface: 190.426  Negative charged surface: 367.261  Volume: 303
  Hydrophobic surface: 275.265  Hydrophilic surface: 282.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.