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PUBCHEM-ZINC01915737

 MMsINC code: MMs02829717
Type: Neutral
Formula: C9H10N2O4S2
SMILES:   s1c2cc(OCCO)ccc2nc1S(=O)(=O)N
InChI:   InChI=1/C9H10N2O4S2/c10-17(13,14)9-11-7-2-1-6(15-4-3-12)5-8(7)16-9/h1-2,5,12H,3-4H2,(H2,10,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -2.74618  SlogP: 0.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194522  Sterimol/B1: 2.83135  Sterimol/B2: 3.03616  Sterimol/B3: 3.07911
  Sterimol/B4: 5.25288  Sterimol/L: 15.468 
 
 Surface and Volume Properties
  Accessible surface: 464.385  Positive charged surface: 255.973  Negative charged surface: 208.412  Volume: 213.25
  Hydrophobic surface: 244.127  Hydrophilic surface: 220.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02829718
PUBCHEM-ZINC01915737