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ASINEX-ZINC02672399

 MMsINC code: MMs00276103
Type: Ionized
Formula: C16H9FNO4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C16H10FNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/p-1/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.381 g/mol  logS: -6.93597  SlogP: 2.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260498  Sterimol/B1: 3.03692  Sterimol/B2: 3.15045  Sterimol/B3: 4.32171
  Sterimol/B4: 7.06262  Sterimol/L: 15.9539 
 
 Surface and Volume Properties
  Accessible surface: 553.767  Positive charged surface: 212.66  Negative charged surface: 341.107  Volume: 297.125
  Hydrophobic surface: 341.427  Hydrophilic surface: 212.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00276102
ASINEX-ZINC02672399