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CHEMBLOCK-ZINC01431695

 MMsINC code: MMs00524070
Type: Neutral
Formula: C16H13NO5S2
SMILES:   S1C=2C3c4cc(ccc4OC(=O)C3(CSC=2NC1=O)CC(O)=O)C
InChI:   InChI=1/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -4.79107  SlogP: 2.83102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170792  Sterimol/B1: 4.01552  Sterimol/B2: 4.172  Sterimol/B3: 5.52208
  Sterimol/B4: 6.33752  Sterimol/L: 11.9963 
 
 Surface and Volume Properties
  Accessible surface: 506.023  Positive charged surface: 249.237  Negative charged surface: 256.786  Volume: 289.125
  Hydrophobic surface: 229.731  Hydrophilic surface: 276.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00524071
CHEMBLOCK-ZINC01431695