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MAYBRIDGE-ZINC01034396

 MMsINC code: MMs02150777
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1ccc(S(=O)(=O)N2c3c(NC(=O)CC2C)cccc3)c1C(OC)=O
InChI:   InChI=1/C16H16N2O5S2/c1-10-9-14(19)17-11-5-3-4-6-12(11)18(10)25(21,22)13-7-8-24-15(13)16(20)23-2/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -3.87076  SlogP: 2.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225124  Sterimol/B1: 2.52102  Sterimol/B2: 4.90442  Sterimol/B3: 5.87274
  Sterimol/B4: 6.61844  Sterimol/L: 14.8026 
 
 Surface and Volume Properties
  Accessible surface: 550.507  Positive charged surface: 293.881  Negative charged surface: 256.626  Volume: 316.5
  Hydrophobic surface: 393.851  Hydrophilic surface: 156.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.