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CHEMBLOCK-ZINC01691272

 MMsINC code: MMs00528628
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1ccnc1NC(=O)CC
InChI:   InChI=1/C6H8N2OS/c1-2-5(9)8-6-7-3-4-10-6/h3-4H,2H2,1H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.26747  SlogP: 1.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021575  Sterimol/B1: 2.37529  Sterimol/B2: 2.37627  Sterimol/B3: 2.92881
  Sterimol/B4: 3.70004  Sterimol/L: 11.9249 
 
 Surface and Volume Properties
  Accessible surface: 332.3  Positive charged surface: 211.226  Negative charged surface: 121.074  Volume: 142.375
  Hydrophobic surface: 236.302  Hydrophilic surface: 95.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.