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ASINEX-ZINC04452372

 MMsINC code: MMs00336553
Type: Ionized
Formula: C15H10BrFNO2S-
SMILES:   Brc1c2sc(cc2n(Cc2ccc(F)cc2)c1C(=O)[O-])C
InChI:   InChI=1/C15H11BrFNO2S/c1-8-6-11-14(21-8)12(16)13(15(19)20)18(11)7-9-2-4-10(17)5-3-9/h2-6H,7H2,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.218 g/mol  logS: -5.04077  SlogP: 3.59102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112118  Sterimol/B1: 3.48242  Sterimol/B2: 3.72477  Sterimol/B3: 3.93205
  Sterimol/B4: 7.63636  Sterimol/L: 13.4282 
 
 Surface and Volume Properties
  Accessible surface: 507.758  Positive charged surface: 187.893  Negative charged surface: 319.864  Volume: 280.875
  Hydrophobic surface: 433.867  Hydrophilic surface: 73.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00336552
ASINEX-ZINC04452372