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ENAMINE-ZINC02005601

 MMsINC code: MMs01247509
Type: Ionized
Formula: C13H9FNO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C13H10FNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.282 g/mol  logS: -3.57155  SlogP: 0.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45856  Sterimol/B1: 2.79462  Sterimol/B2: 3.65806  Sterimol/B3: 5.39655
  Sterimol/B4: 6.08641  Sterimol/L: 10.405 
 
 Surface and Volume Properties
  Accessible surface: 439.126  Positive charged surface: 177.994  Negative charged surface: 261.132  Volume: 238.5
  Hydrophobic surface: 299.497  Hydrophilic surface: 139.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01247508
ENAMINE-ZINC02005601