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PUBCHEM-ZINC06069421

 MMsINC code: MMs03522317
Type: Ionized
Formula: C20H15O3S-
SMILES:   S(=O)(=O)([O-])c1c2c3c(ccc2ccc1)c(c1c(cccc1)c3C)C
InChI:   InChI=1/C20H16O3S/c1-12-15-7-3-4-8-16(15)13(2)19-17(12)11-10-14-6-5-9-18(20(14)19)24(21,22)23/h3-11H,1-2H3,(H,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -8.08795  SlogP: 4.66714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736019  Sterimol/B1: 2.19083  Sterimol/B2: 3.77288  Sterimol/B3: 4.0204
  Sterimol/B4: 8.14882  Sterimol/L: 14.5786 
 
 Surface and Volume Properties
  Accessible surface: 508.997  Positive charged surface: 229.237  Negative charged surface: 256.951  Volume: 305.625
  Hydrophobic surface: 421.29  Hydrophilic surface: 87.707
 
 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:


MMs03522316
PUBCHEM-ZINC06069421