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ASINEX-ZINC00333914

 MMsINC code: MMs00120043
Type: Neutral
Formula: C9H7NO5S
SMILES:   S1(=O)(=O)N(CC(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=18.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.223 g/mol  logS: -1.82231  SlogP: -0.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754157  Sterimol/B1: 3.05428  Sterimol/B2: 3.15661  Sterimol/B3: 3.44087
  Sterimol/B4: 5.00927  Sterimol/L: 12.5908 
 
 Surface and Volume Properties
  Accessible surface: 396.968  Positive charged surface: 186.215  Negative charged surface: 210.753  Volume: 185.375
  Hydrophobic surface: 196.232  Hydrophilic surface: 200.736
 
 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


MMs00120044
ASINEX-ZINC00333914