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NCID-ZINC01714055

 MMsINC code: MMs02340413
Type: Ionized
Formula: C11H6NO3S-
SMILES:   S(=O)(=O)([O-])c1c2c(ccc1)c(ccc2)C#N
InChI:   InChI=1/C11H7NO3S/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)16(13,14)15/h1-6H,(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.73528  SlogP: 1.61558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026174  Sterimol/B1: 2.54889  Sterimol/B2: 3.04842  Sterimol/B3: 3.0488
  Sterimol/B4: 7.133  Sterimol/L: 12.1094 
 
 Surface and Volume Properties
  Accessible surface: 387.22  Positive charged surface: 133.589  Negative charged surface: 243.564  Volume: 193.75
  Hydrophobic surface: 211.638  Hydrophilic surface: 175.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02340412
NCID-ZINC01714055