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CHEMDIV-ZINC06820764

 MMsINC code: MMs01043821
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c2n(Cc3cc(OC)ccc3)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C16H15NO3S/c1-19-13-5-3-4-11(8-13)10-17-14(16(18)20-2)9-12-6-7-21-15(12)17/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.33997  SlogP: 3.8127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133916  Sterimol/B1: 2.27303  Sterimol/B2: 4.5942  Sterimol/B3: 5.13034
  Sterimol/B4: 6.78087  Sterimol/L: 13.9146 
 
 Surface and Volume Properties
  Accessible surface: 515.25  Positive charged surface: 312.449  Negative charged surface: 197.121  Volume: 281.875
  Hydrophobic surface: 458.564  Hydrophilic surface: 56.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.