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PUBCHEM-ZINC01130164

 MMsINC code: MMs02776132
Type: Ionized
Formula: C16H8F2NO4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2F)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C16H9F2NO4S2/c17-8-1-3-10(11(18)5-8)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/p-1/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.371 g/mol  logS: -7.23095  SlogP: 2.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212508  Sterimol/B1: 2.86037  Sterimol/B2: 3.15237  Sterimol/B3: 3.43035
  Sterimol/B4: 8.25343  Sterimol/L: 16.1465 
 
 Surface and Volume Properties
  Accessible surface: 556.561  Positive charged surface: 211.432  Negative charged surface: 345.13  Volume: 298.625
  Hydrophobic surface: 346.787  Hydrophilic surface: 209.774
 
 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:


MMs02776131
PUBCHEM-ZINC01130164