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APOLLO-ZINC00152865

 MMsINC code: MMs00043846
Type: Neutral
Formula: C8H7ClF2N2O2S
SMILES:   ClCC(NS(=O)(=O)c1ccc(F)cc1F)=N
InChI:   InChI=1/C8H7ClF2N2O2S/c9-4-8(12)13-16(14,15)7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.17267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.671 g/mol  logS: -3.36606  SlogP: 1.45917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236462  Sterimol/B1: 2.6062  Sterimol/B2: 4.05836  Sterimol/B3: 4.18391
  Sterimol/B4: 5.0733  Sterimol/L: 11.5453 
 
 Surface and Volume Properties
  Accessible surface: 404.396  Positive charged surface: 155.142  Negative charged surface: 249.255  Volume: 193
  Hydrophobic surface: 230.317  Hydrophilic surface: 174.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.