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NCID-ZINC04620765

 MMsINC code: MMs02392103
Type: Neutral
Formula: C4H3N5OS
SMILES:   S=C1NC(=O)c2n[nH]nc2N1
InChI:   InChI=1/C4H3N5OS/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.56626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.168 g/mol  logS: -1.59334  SlogP: -0.7551  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96773e-07  Sterimol/B1: 2.33183  Sterimol/B2: 2.33417  Sterimol/B3: 3.74759
  Sterimol/B4: 4.31052  Sterimol/L: 10.5982 
 
 Surface and Volume Properties
  Accessible surface: 299.247  Positive charged surface: 135.936  Negative charged surface: 163.311  Volume: 124
  Hydrophobic surface: 0  Hydrophilic surface: 299.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.