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CHEMBRIDGE-ZINC04948336

 MMsINC code: MMs00812723
Type: Ionized
Formula: C16H10NO2S2-
SMILES:   s1c(ccc1\C=N/c1ccccc1C(=O)[O-])-c1sccc1
InChI:   InChI=1/C16H11NO2S2/c18-16(19)12-4-1-2-5-13(12)17-10-11-7-8-15(21-11)14-6-3-9-20-14/h1-10H,(H,18,19)/p-1/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.36387  SlogP: 3.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146542  Sterimol/B1: 2.4582  Sterimol/B2: 3.23752  Sterimol/B3: 4.63213
  Sterimol/B4: 7.49703  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 505.733  Positive charged surface: 236.098  Negative charged surface: 269.636  Volume: 277
  Hydrophobic surface: 414.735  Hydrophilic surface: 90.998
 
 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:


MMs00812722
CHEMBRIDGE-ZINC04948336