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OAKWOOD-ZINC01848678

 MMsINC code: MMs02543252
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1c2c(cc(N)cc2)ccc1
InChI:   InChI=1/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)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)=43.9882 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: 0.0215213  Sterimol/B1: 2.47176  Sterimol/B2: 2.48497  Sterimol/B3: 3.30505
  Sterimol/B4: 6.58987  Sterimol/L: 11.8147 
 
 Surface and Volume Properties
  Accessible surface: 386.813  Positive charged surface: 185.504  Negative charged surface: 190.238  Volume: 184
  Hydrophobic surface: 213.5  Hydrophilic surface: 173.313
 
 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


MMs02543253
OAKWOOD-ZINC01848678