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PUBCHEM-ZINC01120472

 MMsINC code: MMs02774216
Type: Neutral
Formula: C17H10FNO3S2
SMILES:   S1\C(=C\c2cc(OC(=O)c3ccc(F)cc3)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C17H10FNO3S2/c18-12-6-4-11(5-7-12)16(21)22-13-3-1-2-10(8-13)9-14-15(20)19-17(23)24-14/h1-9H,(H,19,20,23)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.401 g/mol  logS: -6.75298  SlogP: 3.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601773  Sterimol/B1: 2.27744  Sterimol/B2: 2.36431  Sterimol/B3: 4.71161
  Sterimol/B4: 7.26063  Sterimol/L: 19.2388 
 
 Surface and Volume Properties
  Accessible surface: 573.801  Positive charged surface: 239.5  Negative charged surface: 334.301  Volume: 300.5
  Hydrophobic surface: 357.118  Hydrophilic surface: 216.683
 
 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.