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NCID-ZINC01647507

 MMsINC code: MMs02287982
Type: Neutral
Formula: C21H14N2O3S3
SMILES:   s1c(ccc1Sc1ccccc1C(O)=O)\C=C/1\NC(=S)N(C\1=O)c1ccccc1
InChI:   InChI=1/C21H14N2O3S3/c24-19-16(22-21(27)23(19)13-6-2-1-3-7-13)12-14-10-11-18(28-14)29-17-9-5-4-8-15(17)20(25)26/h1-12H,(H,22,27)(H,25,26)/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.552 g/mol  logS: -8.36517  SlogP: 4.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10189  Sterimol/B1: 4.19144  Sterimol/B2: 4.7077  Sterimol/B3: 5.09681
  Sterimol/B4: 7.19757  Sterimol/L: 16.5753 
 
 Surface and Volume Properties
  Accessible surface: 648.671  Positive charged surface: 308.838  Negative charged surface: 339.833  Volume: 375.5
  Hydrophobic surface: 470.648  Hydrophilic surface: 178.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02287983
NCID-ZINC01647507