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PEAKDALE-ZINC01496397

 MMsINC code: MMs02610002
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S(c1ccccc1CO)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H14N2O3S/c1-17-11-7-12(18-2)15-13(14-11)19-10-6-4-3-5-9(10)8-16/h3-7,16H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -4.22904  SlogP: 2.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21271  Sterimol/B1: 2.42172  Sterimol/B2: 3.93403  Sterimol/B3: 5.24507
  Sterimol/B4: 7.12323  Sterimol/L: 14.142 
 
 Surface and Volume Properties
  Accessible surface: 484.421  Positive charged surface: 342.56  Negative charged surface: 141.861  Volume: 254.25
  Hydrophobic surface: 348.246  Hydrophilic surface: 136.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.