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IBS-ZINC00377280

 MMsINC code: MMs01735409
Type: Neutral
Formula: C13H10N2O3S2
SMILES:   s1cccc1C(=O)NC(=S)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H10N2O3S2/c16-11(10-5-2-6-20-10)15-13(19)14-9-4-1-3-8(7-9)12(17)18/h1-7H,(H,17,18)(H2,14,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -4.59443  SlogP: 2.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182475  Sterimol/B1: 2.70184  Sterimol/B2: 2.96144  Sterimol/B3: 3.4176
  Sterimol/B4: 6.30258  Sterimol/L: 16.09 
 
 Surface and Volume Properties
  Accessible surface: 506.287  Positive charged surface: 234.664  Negative charged surface: 271.623  Volume: 258.25
  Hydrophobic surface: 302.357  Hydrophilic surface: 203.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01735410
IBS-ZINC00377280