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PUBCHEM-ZINC03824065

 MMsINC code: MMs03077270
Type: Neutral
Formula: C8H11NO4S2
SMILES:   S1CCC(NC(=O)CSCC(O)=O)C1=O
InChI:   InChI=1/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.311 g/mol  logS: -2.48063  SlogP: -0.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359423  Sterimol/B1: 2.17907  Sterimol/B2: 2.4667  Sterimol/B3: 3.39444
  Sterimol/B4: 4.68864  Sterimol/L: 15.7754 
 
 Surface and Volume Properties
  Accessible surface: 446.394  Positive charged surface: 261.781  Negative charged surface: 184.613  Volume: 203.375
  Hydrophobic surface: 185.783  Hydrophilic surface: 260.611
 
 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


MMs03077271
PUBCHEM-ZINC03824065