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PUBCHEM-ZINC05420281

 MMsINC code: MMs03263739
Type: Neutral
Formula: C8H13NO5S
SMILES:   SCC(NC(=O)C)C(OC(C(O)=O)C)=O
InChI:   InChI=1/C8H13NO5S/c1-4(7(11)12)14-8(13)6(3-15)9-5(2)10/h4,6,15H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.26 g/mol  logS: -1.49015  SlogP: -0.5628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06195  Sterimol/B1: 2.25291  Sterimol/B2: 2.48808  Sterimol/B3: 3.4691
  Sterimol/B4: 6.55722  Sterimol/L: 13.7661 
 
 Surface and Volume Properties
  Accessible surface: 441.512  Positive charged surface: 271.074  Negative charged surface: 170.439  Volume: 202.125
  Hydrophobic surface: 224.653  Hydrophilic surface: 216.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03263740
PUBCHEM-ZINC05420281