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ASINEX-ZINC02878952

 MMsINC code: MMs00280028
Type: Neutral
Formula: C11H9N3S2
SMILES:   S1c2c(-n3c1nnc3SCC=C)cccc2
InChI:   InChI=1/C11H9N3S2/c1-2-7-15-10-12-13-11-14(10)8-5-3-4-6-9(8)16-11/h2-6H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -5.02641  SlogP: 3.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224963  Sterimol/B1: 2.36089  Sterimol/B2: 3.33524  Sterimol/B3: 3.50769
  Sterimol/B4: 6.04559  Sterimol/L: 13.9988 
 
 Surface and Volume Properties
  Accessible surface: 437.565  Positive charged surface: 196.986  Negative charged surface: 240.579  Volume: 220.875
  Hydrophobic surface: 288.434  Hydrophilic surface: 149.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.