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NCID-ZINC01602522

 MMsINC code: MMs02255362
Type: Neutral
Formula: C3H4N2OS
SMILES:   s1cc(O)nc1N
InChI:   InChI=1/C3H4N2OS/c4-3-5-2(6)1-7-3/h1,6H,(H2,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.84808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.144 g/mol  logS: -0.52644  SlogP: 0.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108141  Sterimol/B1: 2.22931  Sterimol/B2: 2.33938  Sterimol/B3: 2.80666
  Sterimol/B4: 3.8928  Sterimol/L: 8.39685 
 
 Surface and Volume Properties
  Accessible surface: 260.801  Positive charged surface: 138.626  Negative charged surface: 122.175  Volume: 93.25
  Hydrophobic surface: 93.9154  Hydrophilic surface: 166.8856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.