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NCID-ZINC01688667

 MMsINC code: MMs02321280
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1c(cnc1NC(=O)C)C
InChI:   InChI=1/C6H8N2OS/c1-4-3-7-6(10-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.37909  SlogP: 1.40992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191461  Sterimol/B1: 2.37575  Sterimol/B2: 2.51205  Sterimol/B3: 3.34141
  Sterimol/B4: 3.75558  Sterimol/L: 11.7476 
 
 Surface and Volume Properties
  Accessible surface: 342.806  Positive charged surface: 211.418  Negative charged surface: 131.388  Volume: 141.875
  Hydrophobic surface: 264.144  Hydrophilic surface: 78.662
 
 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.