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ASINEX-ZINC02568866

 MMsINC code: MMs00275053
Type: Neutral
Formula: C10H9NO5S
SMILES:   S1(=O)(=O)N(CCC(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=5.16789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.25 g/mol  logS: -1.70423  SlogP: 0.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578372  Sterimol/B1: 2.77728  Sterimol/B2: 3.01974  Sterimol/B3: 3.49062
  Sterimol/B4: 5.1039  Sterimol/L: 14.0982 
 
 Surface and Volume Properties
  Accessible surface: 428.907  Positive charged surface: 207.894  Negative charged surface: 221.013  Volume: 201.875
  Hydrophobic surface: 226.457  Hydrophilic surface: 202.45
 
 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


MMs00275054
ASINEX-ZINC02568866