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CHEMDIV-ZINC06751012

 MMsINC code: MMs01013860
Type: Ionized
Formula: C16H8FN2O2S-
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)[O-]
InChI:   InChI=1/C16H9FN2O2S/c17-11-4-1-9(2-5-11)12-8-19-13-6-3-10(15(20)21)7-14(13)22-16(19)18-12/h1-8H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.316 g/mol  logS: -5.83277  SlogP: 2.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10058e-09  Sterimol/B1: 2.18472  Sterimol/B2: 2.18528  Sterimol/B3: 3.58082
  Sterimol/B4: 5.10445  Sterimol/L: 17.2395 
 
 Surface and Volume Properties
  Accessible surface: 502.709  Positive charged surface: 193.274  Negative charged surface: 309.435  Volume: 265
  Hydrophobic surface: 373.231  Hydrophilic surface: 129.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01013859
CHEMDIV-ZINC06751012