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NCID-ZINC01722334

 MMsINC code: MMs02346830
Type: Neutral
Formula: C9H9NO5S
SMILES:   S(O)(=O)(=O)C(C#N)c1cc(OC)c(O)cc1
InChI:   InChI=1/C9H9NO5S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16(12,13)14/h2-4,9,11H,1H3,(H,12,13,14)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.239 g/mol  logS: -1.44479  SlogP: 0.383084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124261  Sterimol/B1: 1.969  Sterimol/B2: 3.75719  Sterimol/B3: 4.7626
  Sterimol/B4: 6.74908  Sterimol/L: 11.6802 
 
 Surface and Volume Properties
  Accessible surface: 418.497  Positive charged surface: 226.509  Negative charged surface: 191.989  Volume: 194.875
  Hydrophobic surface: 185.951  Hydrophilic surface: 232.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02346831
NCID-ZINC01722334