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ENAMINE-ZINC03350995

 MMsINC code: MMs01389575
Type: Neutral
Formula: C16H19NO5S2
SMILES:   S(=O)(=O)(CC)c1cc(NS(=O)(=O)c2ccc(cc2C)C)c(O)cc1
InChI:   InChI=1/C16H19NO5S2/c1-4-23(19,20)13-6-7-15(18)14(10-13)17-24(21,22)16-8-5-11(2)9-12(16)3/h5-10,17-18H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.462 g/mol  logS: -3.78706  SlogP: 2.60344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181758  Sterimol/B1: 1.969  Sterimol/B2: 3.98063  Sterimol/B3: 4.32003
  Sterimol/B4: 9.77523  Sterimol/L: 11.3815 
 
 Surface and Volume Properties
  Accessible surface: 545.292  Positive charged surface: 292.269  Negative charged surface: 253.023  Volume: 318.75
  Hydrophobic surface: 363.074  Hydrophilic surface: 182.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.