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NANOSIN-ZINC04258140

 MMsINC code: MMs02205712
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1cc(nc1CCN)C(O)=O
InChI:   InChI=1/C6H8N2O2S/c7-2-1-5-8-4(3-11-5)6(9)10/h3H,1-2,7H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: 0.06496  SlogP: 0.34247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628751  Sterimol/B1: 2.49991  Sterimol/B2: 2.76352  Sterimol/B3: 3.06024
  Sterimol/B4: 5.29969  Sterimol/L: 11.7745 
 
 Surface and Volume Properties
  Accessible surface: 355.168  Positive charged surface: 216.361  Negative charged surface: 138.807  Volume: 146.875
  Hydrophobic surface: 176.508  Hydrophilic surface: 178.66
 
 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.