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NCID-ZINC01677537

 MMsINC code: MMs02312525
Type: Neutral
Formula: C5H7N3OS
SMILES:   S(C)C=1NC(=O)N=C(N)C=1
InChI:   InChI=1/C5H7N3OS/c1-10-4-2-3(6)7-5(9)8-4/h2H,1H3,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.197 g/mol  logS: -1.96045  SlogP: 0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160765  Sterimol/B1: 2.37397  Sterimol/B2: 2.37642  Sterimol/B3: 3.34936
  Sterimol/B4: 5.12265  Sterimol/L: 10.8457 
 
 Surface and Volume Properties
  Accessible surface: 320.212  Positive charged surface: 172.336  Negative charged surface: 147.875  Volume: 133.75
  Hydrophobic surface: 107.526  Hydrophilic surface: 212.686
 
 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.