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CHEMBRIDGE-ZINC05017504

 MMsINC code: MMs00827398
Type: Neutral
Formula: C17H13NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)N(CC)C1=S
InChI:   InChI=1/C17H13NO4S2/c1-2-18-15(19)14(24-17(18)23)9-12-6-7-13(22-12)10-4-3-5-11(8-10)16(20)21/h3-9H,2H2,1H3,(H,20,21)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -6.68131  SlogP: 3.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383499  Sterimol/B1: 2.13541  Sterimol/B2: 3.7917  Sterimol/B3: 4.57237
  Sterimol/B4: 8.5716  Sterimol/L: 15.6617 
 
 Surface and Volume Properties
  Accessible surface: 567.183  Positive charged surface: 277.354  Negative charged surface: 289.829  Volume: 312.125
  Hydrophobic surface: 329.709  Hydrophilic surface: 237.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00827399
CHEMBRIDGE-ZINC05017504