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NCID-ZINC01705603

 MMsINC code: MMs02334119
Type: Neutral
Formula: C5H7N3O2S
SMILES:   s1cc(nc1)CONC(=O)N
InChI:   InChI=1/C5H7N3O2S/c6-5(9)8-10-1-4-2-11-3-7-4/h2-3H,1H2,(H3,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.196 g/mol  logS: -0.75533  SlogP: 0.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100524  Sterimol/B1: 2.37368  Sterimol/B2: 2.37643  Sterimol/B3: 2.52343
  Sterimol/B4: 4.09102  Sterimol/L: 12.7647 
 
 Surface and Volume Properties
  Accessible surface: 349.652  Positive charged surface: 211.82  Negative charged surface: 137.832  Volume: 145.125
  Hydrophobic surface: 155.13  Hydrophilic surface: 194.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.