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IFLAB-ZINC04745911

 MMsINC code: MMs02064391
Type: Neutral
Formula: C15H11N3O2S3
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)Nc2sccn2)\C(=O)N(C)C1=S
InChI:   InChI=1/C15H11N3O2S3/c1-18-13(20)11(23-15(18)21)8-9-2-4-10(5-3-9)12(19)17-14-16-6-7-22-14/h2-8H,1H3,(H,16,17,19)/b11-8+

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Potential Energy
Epot(MMFF94)=74.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -5.67931  SlogP: 3.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240495  Sterimol/B1: 2.14911  Sterimol/B2: 2.21627  Sterimol/B3: 3.59302
  Sterimol/B4: 7.4952  Sterimol/L: 19.1621 
 
 Surface and Volume Properties
  Accessible surface: 563.259  Positive charged surface: 282.96  Negative charged surface: 280.299  Volume: 301.375
  Hydrophobic surface: 353.332  Hydrophilic surface: 209.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.