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ENAMINE-ZINC06623480

 MMsINC code: MMs01687146
Type: Neutral
Formula: C16H19NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C16H19NO4S2/c1-16(2,3)11-5-7-12(8-6-11)23(19,20)17-13-9-10-22-14(13)15(18)21-4/h5-10,17H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.463 g/mol  logS: -5.2547  SlogP: 3.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190704  Sterimol/B1: 4.37546  Sterimol/B2: 5.12188  Sterimol/B3: 5.33858
  Sterimol/B4: 5.58021  Sterimol/L: 13.9837 
 
 Surface and Volume Properties
  Accessible surface: 570.232  Positive charged surface: 322.123  Negative charged surface: 248.109  Volume: 314.125
  Hydrophobic surface: 412.03  Hydrophilic surface: 158.202
 
 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.