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NCID-ZINC01856884

 MMsINC code: MMs02372270
Type: Neutral
Formula: C13H12O3S
SMILES:   S(Cc1cc(O)ccc1O)c1ccc(O)cc1
InChI:   InChI=1/C13H12O3S/c14-10-1-4-12(5-2-10)17-8-9-7-11(15)3-6-13(9)16/h1-7,14-16H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.08833  SlogP: 3.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731519  Sterimol/B1: 2.89683  Sterimol/B2: 3.85882  Sterimol/B3: 4.17548
  Sterimol/B4: 4.79501  Sterimol/L: 15.0692 
 
 Surface and Volume Properties
  Accessible surface: 459.577  Positive charged surface: 262.394  Negative charged surface: 197.184  Volume: 228
  Hydrophobic surface: 284.865  Hydrophilic surface: 174.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.