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PUBCHEM-ZINC03077890

 MMsINC code: MMs02990532
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1cc(nc1NC=O)C
InChI:   InChI=1/C5H6N2OS/c1-4-2-9-5(7-4)6-3-8/h2-3H,1H3,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -1.26801  SlogP: 1.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173289  Sterimol/B1: 2.18662  Sterimol/B2: 2.44623  Sterimol/B3: 2.51213
  Sterimol/B4: 4.34002  Sterimol/L: 10.6009 
 
 Surface and Volume Properties
  Accessible surface: 310.112  Positive charged surface: 186.82  Negative charged surface: 123.293  Volume: 123.5
  Hydrophobic surface: 194.261  Hydrophilic surface: 115.851
 
 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.