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NCID-ZINC01692721

 MMsINC code: MMs02324330
Type: Neutral
Formula: C5H8N2OS
SMILES:   s1cc(nc1C)CON
InChI:   InChI=1/C5H8N2OS/c1-4-7-5(2-8-6)3-9-4/h3H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.198 g/mol  logS: -0.60184  SlogP: 1.10822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027919  Sterimol/B1: 2.25409  Sterimol/B2: 2.4694  Sterimol/B3: 2.53535
  Sterimol/B4: 4.40049  Sterimol/L: 11.501 
 
 Surface and Volume Properties
  Accessible surface: 327.971  Positive charged surface: 197.689  Negative charged surface: 130.281  Volume: 130.25
  Hydrophobic surface: 229.545  Hydrophilic surface: 98.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.