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NCID-ZINC01572704

 MMsINC code: MMs02232383
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CC(=O)N)CC(OCC)=O
InChI:   InChI=1/C6H11NO3S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -1.59636  SlogP: -0.232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02054  Sterimol/B1: 2.11397  Sterimol/B2: 2.37477  Sterimol/B3: 2.37571
  Sterimol/B4: 3.90203  Sterimol/L: 14.7081 
 
 Surface and Volume Properties
  Accessible surface: 389.851  Positive charged surface: 266.737  Negative charged surface: 123.114  Volume: 160.625
  Hydrophobic surface: 184.059  Hydrophilic surface: 205.792
 
 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.