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CHEMBLOCK-ZINC04717910

 MMsINC code: MMs00572745
Type: Ionized
Formula: C16H12NO6S2-
SMILES:   S1C=2C3c4c(OC(=O)C3(CSC=2NC1=O)CC(=O)[O-])c(OC)ccc4
InChI:   InChI=1/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/p-1/t10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -4.62798  SlogP: 1.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227202  Sterimol/B1: 2.62769  Sterimol/B2: 5.69102  Sterimol/B3: 6.13748
  Sterimol/B4: 6.50064  Sterimol/L: 12.5377 
 
 Surface and Volume Properties
  Accessible surface: 525.414  Positive charged surface: 270.219  Negative charged surface: 255.195  Volume: 301.125
  Hydrophobic surface: 239.435  Hydrophilic surface: 285.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00572744
CHEMBLOCK-ZINC04717910