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ENAMINE-ZINC03413051

 MMsINC code: MMs01427079
Type: Neutral
Formula: C12H10N4OS3
SMILES:   s1cnnc1SCC=1NC(=O)c2c3CCCc3sc2N=1
InChI:   InChI=1/C12H10N4OS3/c17-10-9-6-2-1-3-7(6)20-11(9)15-8(14-10)4-18-12-16-13-5-19-12/h5H,1-4H2,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.437 g/mol  logS: -5.484  SlogP: 2.65394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121897  Sterimol/B1: 2.65105  Sterimol/B2: 2.8524  Sterimol/B3: 3.7911
  Sterimol/B4: 5.00776  Sterimol/L: 17.8903 
 
 Surface and Volume Properties
  Accessible surface: 514.497  Positive charged surface: 284.324  Negative charged surface: 230.173  Volume: 262
  Hydrophobic surface: 325.221  Hydrophilic surface: 189.276
 
 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.