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CHEMDIV-ZINC01892783

 MMsINC code: MMs00869194
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2CCCCc2c2c1N=NN(CCC)C2=O
InChI:   InChI=1/C12H15N3OS/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)17-11(10)13-14-15/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.33752  SlogP: 3.49134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478063  Sterimol/B1: 2.64385  Sterimol/B2: 3.12359  Sterimol/B3: 3.36028
  Sterimol/B4: 5.82879  Sterimol/L: 14.2441 
 
 Surface and Volume Properties
  Accessible surface: 451.71  Positive charged surface: 290.659  Negative charged surface: 161.051  Volume: 232
  Hydrophobic surface: 403.615  Hydrophilic surface: 48.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.