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NCID-ZINC04775329

 MMsINC code: MMs02404062
Type: Neutral
Formula: C5H6N4O2S
SMILES:   S(C(N)=N)C1=CNC(=O)NC1=O
InChI:   InChI=1/C5H6N4O2S/c6-4(7)12-2-1-8-5(11)9-3(2)10/h1H,(H3,6,7)(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.195 g/mol  logS: -2.00576  SlogP: -0.70613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851595  Sterimol/B1: 1.307  Sterimol/B2: 2.52883  Sterimol/B3: 4.8615
  Sterimol/B4: 5.0454  Sterimol/L: 11.2481 
 
 Surface and Volume Properties
  Accessible surface: 337.753  Positive charged surface: 190.076  Negative charged surface: 147.677  Volume: 145
  Hydrophobic surface: 41.476  Hydrophilic surface: 296.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.