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CHEMSTAR-ZINC01673403

 MMsINC code: MMs01079004
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1ccnc1NC(OCC)=O
InChI:   InChI=1/C6H8N2O2S/c1-2-10-6(9)8-5-7-3-4-11-5/h3-4H,2H2,1H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.46237  SlogP: 1.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156148  Sterimol/B1: 2.37521  Sterimol/B2: 2.37604  Sterimol/B3: 2.91072
  Sterimol/B4: 3.68057  Sterimol/L: 12.9718 
 
 Surface and Volume Properties
  Accessible surface: 353.605  Positive charged surface: 231.615  Negative charged surface: 121.99  Volume: 150
  Hydrophobic surface: 240.611  Hydrophilic surface: 112.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.