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IFLAB-ZINC00070745

 MMsINC code: MMs01972755
Type: Ionized
Formula: C17H12FN2O3S-
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1cc(C)c(F)cc1
InChI:   InChI=1/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.358 g/mol  logS: -5.1951  SlogP: 3.07032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272658  Sterimol/B1: 2.11476  Sterimol/B2: 2.48819  Sterimol/B3: 3.81908
  Sterimol/B4: 6.77254  Sterimol/L: 18.4575 
 
 Surface and Volume Properties
  Accessible surface: 562.187  Positive charged surface: 266.312  Negative charged surface: 295.875  Volume: 296.5
  Hydrophobic surface: 408.039  Hydrophilic surface: 154.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01972754
IFLAB-ZINC00070745