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CHEMBRIDGE-ZINC01829066

 MMsINC code: MMs00698865
Type: Neutral
Formula: C19H16N2O4S4
SMILES:   S1\C(=C/2\Sc3c(N\2CCCS(O)(=O)=O)cccc3)\C(=O)N(c2ccccc2)C1=S
InChI:   InChI=1/C19H16N2O4S4/c22-17-16(28-19(26)21(17)13-7-2-1-3-8-13)18-20(11-6-12-29(23,24)25)14-9-4-5-10-15(14)27-18/h1-5,7-10H,6,11-12H2,(H,23,24,25)/b18-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.611 g/mol  logS: -6.93402  SlogP: 3.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116058  Sterimol/B1: 2.83031  Sterimol/B2: 4.03616  Sterimol/B3: 6.61329
  Sterimol/B4: 6.9316  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 629.383  Positive charged surface: 274.588  Negative charged surface: 354.795  Volume: 378.5
  Hydrophobic surface: 362.603  Hydrophilic surface: 266.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00698866
CHEMBRIDGE-ZINC01829066