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IBS-ZINC05013968

 MMsINC code: MMs01911469
Type: Neutral
Formula: C17H12FNO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2F)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C17H12FNO4S2/c18-12-4-2-1-3-11(12)13-6-5-10(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.416 g/mol  logS: -6.55744  SlogP: 3.7616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408171  Sterimol/B1: 2.27161  Sterimol/B2: 4.41433  Sterimol/B3: 4.49718
  Sterimol/B4: 6.39886  Sterimol/L: 18.05 
 
 Surface and Volume Properties
  Accessible surface: 590.022  Positive charged surface: 276.454  Negative charged surface: 313.568  Volume: 315.5
  Hydrophobic surface: 366.668  Hydrophilic surface: 223.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01911470
IBS-ZINC05013968