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CHEMDIV-ZINC00181627

 MMsINC code: MMs00836301
Type: Neutral
Formula: C16H12N2O3S2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -5.65896  SlogP: 3.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735828  Sterimol/B1: 2.60965  Sterimol/B2: 2.64098  Sterimol/B3: 3.27736
  Sterimol/B4: 4.59456  Sterimol/L: 20.2959 
 
 Surface and Volume Properties
  Accessible surface: 583.442  Positive charged surface: 296.295  Negative charged surface: 287.147  Volume: 295.625
  Hydrophobic surface: 369.174  Hydrophilic surface: 214.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00836302
CHEMDIV-ZINC00181627