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ENAMINE-ZINC03262280

 MMsINC code: MMs01337462
Type: Neutral
Formula: C17H11N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccccc1C#N)cccc2
InChI:   InChI=1/C17H11N5OS2/c18-9-11-5-1-2-6-12(11)19-15(23)10-24-16-20-21-17-22(16)13-7-3-4-8-14(13)25-17/h1-8H,10H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=99.6375 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: 0.00952429  Sterimol/B1: 2.53536  Sterimol/B2: 3.09765  Sterimol/B3: 3.14315
  Sterimol/B4: 6.80277  Sterimol/L: 18.1693 
 
 Surface and Volume Properties
  Accessible surface: 592.38  Positive charged surface: 269.876  Negative charged surface: 322.504  Volume: 314.75
  Hydrophobic surface: 394.66  Hydrophilic surface: 197.72
 
 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.