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PUBCHEM-ZINC06523116

 MMsINC code: MMs03781303
Type: Ionized
Formula: C14H11O2S2-
SMILES:   S(Sc1cc(ccc1)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H12O2S2/c1-10-4-2-6-12(8-10)17-18-13-7-3-5-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -6.03771  SlogP: 3.15792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125128  Sterimol/B1: 2.45804  Sterimol/B2: 2.84774  Sterimol/B3: 4.76668
  Sterimol/B4: 7.22268  Sterimol/L: 12.1819 
 
 Surface and Volume Properties
  Accessible surface: 460.981  Positive charged surface: 196.225  Negative charged surface: 264.756  Volume: 255.25
  Hydrophobic surface: 386.354  Hydrophilic surface: 74.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03781302
PUBCHEM-ZINC06523116