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ASINEX-ZINC05046238

 MMsINC code: MMs00440497
Type: Neutral
Formula: C8H7NO4S2
SMILES:   S1c2cc(S(O)(=O)=O)ccc2N(C)C1=O
InChI:   InChI=1/C8H7NO4S2/c1-9-6-3-2-5(15(11,12)13)4-7(6)14-8(9)10/h2-4H,1H3,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -2.16154  SlogP: 1.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340129  Sterimol/B1: 2.70704  Sterimol/B2: 2.73873  Sterimol/B3: 2.84347
  Sterimol/B4: 5.6416  Sterimol/L: 12.1086 
 
 Surface and Volume Properties
  Accessible surface: 390.5  Positive charged surface: 176.461  Negative charged surface: 214.039  Volume: 183.125
  Hydrophobic surface: 172.345  Hydrophilic surface: 218.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00440498
ASINEX-ZINC05046238