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BACHEM-ZINC04899412

 MMsINC code: MMs00484853
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1ccnc1CC(N)C(O)=O
InChI:   InChI=1/C6H8N2O2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-2,4H,3,7H2,(H,9,10)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: 0.19144  SlogP: 0.09747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784816  Sterimol/B1: 2.20672  Sterimol/B2: 2.50961  Sterimol/B3: 3.40266
  Sterimol/B4: 4.47449  Sterimol/L: 11.3893 
 
 Surface and Volume Properties
  Accessible surface: 341.121  Positive charged surface: 203.99  Negative charged surface: 137.132  Volume: 146.125
  Hydrophobic surface: 190.461  Hydrophilic surface: 150.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.