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ENAMINE-ZINC00610256

 MMsINC code: MMs01233865
Type: Neutral
Formula: C10H7BrFNO2S2
SMILES:   Brc1cc(F)c(NS(=O)(=O)c2sccc2)cc1
InChI:   InChI=1/C10H7BrFNO2S2/c11-7-3-4-9(8(12)6-7)13-17(14,15)10-2-1-5-16-10/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.205 g/mol  logS: -4.3971  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23549  Sterimol/B1: 3.34902  Sterimol/B2: 3.43762  Sterimol/B3: 4.57907
  Sterimol/B4: 5.80502  Sterimol/L: 12.3647 
 
 Surface and Volume Properties
  Accessible surface: 449.898  Positive charged surface: 144.628  Negative charged surface: 305.27  Volume: 232.25
  Hydrophobic surface: 367.475  Hydrophilic surface: 82.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.