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PUBCHEM-ZINC06932783

 MMsINC code: MMs03906237
Type: Neutral
Formula: C8H12N2O4S3
SMILES:   s1c2S(=O)(=O)C(CC(N)c2cc1S(=O)(=O)N)C
InChI:   InChI=1/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.392 g/mol  logS: -2.37119  SlogP: 0.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152139  Sterimol/B1: 1.99718  Sterimol/B2: 3.99222  Sterimol/B3: 5.36452
  Sterimol/B4: 5.59472  Sterimol/L: 12.1513 
 
 Surface and Volume Properties
  Accessible surface: 435.941  Positive charged surface: 203.792  Negative charged surface: 232.149  Volume: 220.25
  Hydrophobic surface: 163.295  Hydrophilic surface: 272.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03906238
PUBCHEM-ZINC06932783