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NCID-ZINC01641031

 MMsINC code: MMs02283071
Type: Ionized
Formula: C14H9O3S-
SMILES:   S(=O)(=O)([O-])c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C14H10O3S/c15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -5.26223  SlogP: 2.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011928  Sterimol/B1: 2.58211  Sterimol/B2: 3.22841  Sterimol/B3: 3.70958
  Sterimol/B4: 4.84632  Sterimol/L: 13.7069 
 
 Surface and Volume Properties
  Accessible surface: 435.55  Positive charged surface: 152.779  Negative charged surface: 260.629  Volume: 223
  Hydrophobic surface: 322.954  Hydrophilic surface: 112.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02283070
NCID-ZINC01641031