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MAYBRIDGE-ZINC00069803

 MMsINC code: MMs02127228
Type: Neutral
Formula: C13H9ClFNO2S
SMILES:   Clc1cccc(F)c1CSc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9ClFNO2S/c14-12-2-1-3-13(15)11(12)8-19-10-6-4-9(5-7-10)16(17)18/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.737 g/mol  logS: -5.99368  SlogP: 4.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721165  Sterimol/B1: 3.76499  Sterimol/B2: 3.89299  Sterimol/B3: 3.95614
  Sterimol/B4: 4.69174  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 482.485  Positive charged surface: 172.177  Negative charged surface: 310.307  Volume: 244.375
  Hydrophobic surface: 371.157  Hydrophilic surface: 111.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.