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CHEMDIV-ZINC00270129

 MMsINC code: MMs00848849
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C18H21NO4S/c1-13(2)12-14-4-10-17(11-5-14)24(21,22)19-16-8-6-15(7-9-16)18(20)23-3/h4-11,13,19H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.44803  SlogP: 3.47247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815395  Sterimol/B1: 3.31591  Sterimol/B2: 3.39739  Sterimol/B3: 4.31929
  Sterimol/B4: 8.13676  Sterimol/L: 17.074 
 
 Surface and Volume Properties
  Accessible surface: 596.703  Positive charged surface: 386.387  Negative charged surface: 210.316  Volume: 327.25
  Hydrophobic surface: 435.647  Hydrophilic surface: 161.056
 
 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.