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OTAVA-ZINC01942725

 MMsINC code: MMs02571964
Type: Ionized
Formula: C21H14FN2O3S-
SMILES:   s1c2N=CN(Cc3ccc(cc3)C(=O)[O-])C(=O)c2c(-c2ccc(F)cc2)c1C
InChI:   InChI=1/C21H15FN2O3S/c1-12-17(14-6-8-16(22)9-7-14)18-19(28-12)23-11-24(20(18)25)10-13-2-4-15(5-3-13)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -6.97925  SlogP: 3.80832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106098  Sterimol/B1: 2.28225  Sterimol/B2: 3.85062  Sterimol/B3: 5.69027
  Sterimol/B4: 7.37948  Sterimol/L: 15.527 
 
 Surface and Volume Properties
  Accessible surface: 612.818  Positive charged surface: 301.083  Negative charged surface: 311.735  Volume: 346.875
  Hydrophobic surface: 461.174  Hydrophilic surface: 151.644
 
 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:


MMs02571963
OTAVA-ZINC01942725