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ASINEX-ZINC00330650

 MMsINC code: MMs00119517
Type: Neutral
Formula: C5H8N2S
SMILES:   s1c(cnc1NC)C
InChI:   InChI=1/C5H8N2S/c1-4-3-7-5(6-2)8-4/h3H,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.92513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.199 g/mol  logS: -0.9661  SlogP: 1.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287672  Sterimol/B1: 2.37736  Sterimol/B2: 2.51209  Sterimol/B3: 3.44137
  Sterimol/B4: 3.69051  Sterimol/L: 10.7665 
 
 Surface and Volume Properties
  Accessible surface: 307.536  Positive charged surface: 224.244  Negative charged surface: 83.2919  Volume: 123.5
  Hydrophobic surface: 262.985  Hydrophilic surface: 44.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.