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PUBCHEM-ZINC04566460

 MMsINC code: MMs03135265
Type: Ionized
Formula: C16H9O3S-
SMILES:   S(=O)(=O)([O-])c1c2c3c(-c4c(-c3ccc2)cccc4)cc1
InChI:   InChI=1/C16H10O3S/c17-20(18,19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,(H,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -6.59161  SlogP: 3.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121103  Sterimol/B1: 3.04707  Sterimol/B2: 3.0476  Sterimol/B3: 4.89327
  Sterimol/B4: 5.09653  Sterimol/L: 13.3349 
 
 Surface and Volume Properties
  Accessible surface: 446.889  Positive charged surface: 161.391  Negative charged surface: 254.07  Volume: 243
  Hydrophobic surface: 340.275  Hydrophilic surface: 106.614
 
 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:


MMs03135264
PUBCHEM-ZINC04566460