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ACROSORGANICS-ZINC01681255

 MMsINC code: MMs00010798
Type: Neutral
Formula: C9H7NO3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)cncc2
InChI:   InChI=1/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -2.05469  SlogP: 0.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343325  Sterimol/B1: 2.48804  Sterimol/B2: 2.55767  Sterimol/B3: 3.31198
  Sterimol/B4: 7.18403  Sterimol/L: 10.7694 
 
 Surface and Volume Properties
  Accessible surface: 359.293  Positive charged surface: 186.581  Negative charged surface: 161.641  Volume: 170.375
  Hydrophobic surface: 230.881  Hydrophilic surface: 128.412
 
 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


MMs00010799
ACROSORGANICS-ZINC01681255