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IBS-ZINC02702374

 MMsINC code: MMs01869924
Type: Neutral
Formula: C17H9ClFN3OS
SMILES:   Clc1cc(ccc1)-c1nc2S\C(=C/c3cc(F)ccc3)\C(=O)n2n1
InChI:   InChI=1/C17H9ClFN3OS/c18-12-5-2-4-11(9-12)15-20-17-22(21-15)16(23)14(24-17)8-10-3-1-6-13(19)7-10/h1-9H/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.796 g/mol  logS: -7.49517  SlogP: 4.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473526  Sterimol/B1: 2.09836  Sterimol/B2: 2.8737  Sterimol/B3: 4.54038
  Sterimol/B4: 4.60736  Sterimol/L: 18.3889 
 
 Surface and Volume Properties
  Accessible surface: 564.072  Positive charged surface: 224.266  Negative charged surface: 339.806  Volume: 294.875
  Hydrophobic surface: 463.734  Hydrophilic surface: 100.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.