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CHEMBLOCK-ZINC04717910

 MMsINC code: MMs00572744
Type: Neutral
Formula: C16H13NO6S2
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)/t10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -4.36753  SlogP: 2.5312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20207  Sterimol/B1: 2.74318  Sterimol/B2: 5.20105  Sterimol/B3: 6.40417
  Sterimol/B4: 7.15211  Sterimol/L: 12.3685 
 
 Surface and Volume Properties
  Accessible surface: 523.526  Positive charged surface: 296.027  Negative charged surface: 227.499  Volume: 297.375
  Hydrophobic surface: 242.939  Hydrophilic surface: 280.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00572745
CHEMBLOCK-ZINC04717910