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PUBCHEM-ZINC03229042

 MMsINC code: MMs03008755
Type: Neutral
Formula: C17H11N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C17H11N5OS2/c18-9-11-5-7-12(8-6-11)19-15(23)10-24-16-20-21-17-22(16)13-3-1-2-4-14(13)25-17/h1-8H,10H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=94.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.441 g/mol  logS: -6.87754  SlogP: 3.33438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105932  Sterimol/B1: 2.38769  Sterimol/B2: 2.48173  Sterimol/B3: 3.04398
  Sterimol/B4: 7.5091  Sterimol/L: 19.7181 
 
 Surface and Volume Properties
  Accessible surface: 592.121  Positive charged surface: 273.928  Negative charged surface: 318.193  Volume: 316.125
  Hydrophobic surface: 380.554  Hydrophilic surface: 211.567
 
 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.