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CHEMSTAR-ZINC01693409

 MMsINC code: MMs01079042
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1cc2cc(N)ccc2cc1
InChI:   InChI=1/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/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)=36.2792 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: 0.0224513  Sterimol/B1: 2.75599  Sterimol/B2: 2.84853  Sterimol/B3: 2.86061
  Sterimol/B4: 5.3888  Sterimol/L: 12.3831 
 
 Surface and Volume Properties
  Accessible surface: 392.548  Positive charged surface: 183.942  Negative charged surface: 197.535  Volume: 186.625
  Hydrophobic surface: 211.728  Hydrophilic surface: 180.82
 
 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


MMs01079043
CHEMSTAR-ZINC01693409