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ENAMINE-ZINC05414261

 MMsINC code: MMs01610337
Type: Neutral
Formula: C16H14N6OS2
SMILES:   s1ccc(C#N)c1NC(=O)CSc1nnnn1-c1ccc(cc1C)C
InChI:   InChI=1/C16H14N6OS2/c1-10-3-4-13(11(2)7-10)22-16(19-20-21-22)25-9-14(23)18-15-12(8-17)5-6-24-15/h3-7H,9H2,1-2H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=103.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.461 g/mol  logS: -5.62323  SlogP: 2.94312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295871  Sterimol/B1: 2.12383  Sterimol/B2: 3.27135  Sterimol/B3: 3.55828
  Sterimol/B4: 8.32001  Sterimol/L: 18.0452 
 
 Surface and Volume Properties
  Accessible surface: 612.47  Positive charged surface: 289.434  Negative charged surface: 290.112  Volume: 325.875
  Hydrophobic surface: 439.255  Hydrophilic surface: 173.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.