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IBS-ZINC02447263

 MMsINC code: MMs01867316
Type: Neutral
Formula: C17H11FN2O3S2
SMILES:   S1\C(=C\C=C\c2occc2)\C(=O)N(NC(=O)c2ccc(F)cc2)C1=S
InChI:   InChI=1/C17H11FN2O3S2/c18-12-8-6-11(7-9-12)15(21)19-20-16(22)14(25-17(20)24)5-1-3-13-4-2-10-23-13/h1-10H,(H,19,21)/b3-1+,14-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.416 g/mol  logS: -6.84271  SlogP: 3.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397593  Sterimol/B1: 2.95717  Sterimol/B2: 3.63897  Sterimol/B3: 3.71586
  Sterimol/B4: 8.72494  Sterimol/L: 17.4139 
 
 Surface and Volume Properties
  Accessible surface: 609.589  Positive charged surface: 229.553  Negative charged surface: 380.036  Volume: 316.5
  Hydrophobic surface: 425.839  Hydrophilic surface: 183.75
 
 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.