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ACROSORGANICS-ZINC01688378

 MMsINC code: MMs00010990
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2N)ccc1
InChI:   InChI=1/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -3.03371  SlogP: 1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346614  Sterimol/B1: 2.92302  Sterimol/B2: 3.16533  Sterimol/B3: 3.42998
  Sterimol/B4: 6.27887  Sterimol/L: 11.161 
 
 Surface and Volume Properties
  Accessible surface: 372.036  Positive charged surface: 182.448  Negative charged surface: 179.171  Volume: 183.125
  Hydrophobic surface: 235.451  Hydrophilic surface: 136.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00010991
ACROSORGANICS-ZINC01688378