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ENAMINE-ZINC01360712

 MMsINC code: MMs01239744
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(cc1)C
InChI:   InChI=1/C17H20N2O4S2/c1-13-4-5-14(17(20)18-12-15-3-2-10-24-15)11-16(13)25(21,22)19-6-8-23-9-7-19/h2-5,10-11H,6-9,12H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.47109  SlogP: 2.27382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486589  Sterimol/B1: 2.52314  Sterimol/B2: 3.90233  Sterimol/B3: 4.2148
  Sterimol/B4: 6.71304  Sterimol/L: 18.2628 
 
 Surface and Volume Properties
  Accessible surface: 610.342  Positive charged surface: 348.62  Negative charged surface: 261.722  Volume: 334.625
  Hydrophobic surface: 498.073  Hydrophilic surface: 112.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.