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CHEMBLOCK-ZINC01691616

 MMsINC code: MMs00528630
Type: Neutral
Formula: C8H5NO5S
SMILES:   S(O)(=O)(=O)c1cc2c(NC(=O)C2=O)cc1
InChI:   InChI=1/C8H5NO5S/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11/h1-3H,(H,9,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=40.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.196 g/mol  logS: -2.09079  SlogP: -0.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328915  Sterimol/B1: 2.59042  Sterimol/B2: 2.82762  Sterimol/B3: 3.00995
  Sterimol/B4: 5.82965  Sterimol/L: 12.0591 
 
 Surface and Volume Properties
  Accessible surface: 369.517  Positive charged surface: 154.841  Negative charged surface: 214.676  Volume: 164.75
  Hydrophobic surface: 115.511  Hydrophilic surface: 254.006
 
 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


MMs00528631
CHEMBLOCK-ZINC01691616