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IBS-ZINC02210151

 MMsINC code: MMs01803799
Type: Neutral
Formula: C15H12N4O3S4
SMILES:   s1cccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C15H12N4O3S4/c20-13(12-2-1-8-24-12)18-14(23)17-10-3-5-11(6-4-10)26(21,22)19-15-16-7-9-25-15/h1-9H,(H,16,19)(H2,17,18,20,23)

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Potential Energy
Epot(MMFF94)=99.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.55 g/mol  logS: -5.75824  SlogP: 3.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252157  Sterimol/B1: 2.97967  Sterimol/B2: 3.85845  Sterimol/B3: 4.74704
  Sterimol/B4: 5.38096  Sterimol/L: 19.2261 
 
 Surface and Volume Properties
  Accessible surface: 615.002  Positive charged surface: 282.749  Negative charged surface: 332.254  Volume: 334.25
  Hydrophobic surface: 388.716  Hydrophilic surface: 226.286
 
 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: no related molecules available.