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PUBCHEM-ZINC05955796

 MMsINC code: MMs03459328
Type: Neutral
Formula: C8H15NO4S
SMILES:   S(=O)(CCC(NC(=O)C)C(O)=O)CC
InChI:   InChI=1/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.55594  SlogP: -0.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690649  Sterimol/B1: 3.26062  Sterimol/B2: 3.42203  Sterimol/B3: 4.32752
  Sterimol/B4: 5.45782  Sterimol/L: 12.6032 
 
 Surface and Volume Properties
  Accessible surface: 439.616  Positive charged surface: 289.571  Negative charged surface: 150.044  Volume: 199.625
  Hydrophobic surface: 256.452  Hydrophilic surface: 183.164
 
 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


MMs03459329
PUBCHEM-ZINC05955796