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ASINEX-ZINC06681724

 MMsINC code: MMs00445201
Type: Neutral
Formula: C12H10N2O5S2
SMILES:   s1cc(S(=O)(=O)N)cc1C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C12H10N2O5S2/c13-21(18,19)7-5-10(20-6-7)11(15)14-9-4-2-1-3-8(9)12(16)17/h1-6H,(H,14,15)(H,16,17)(H2,13,18,19)

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Potential Energy
Epot(MMFF94)=38.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.353 g/mol  logS: -3.35755  SlogP: 1.346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302712  Sterimol/B1: 3.19577  Sterimol/B2: 3.2212  Sterimol/B3: 3.36617
  Sterimol/B4: 6.43684  Sterimol/L: 15.3954 
 
 Surface and Volume Properties
  Accessible surface: 506.253  Positive charged surface: 235.563  Negative charged surface: 270.69  Volume: 254.5
  Hydrophobic surface: 256.805  Hydrophilic surface: 249.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00445202
ASINEX-ZINC06681724