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ENAMINE-ZINC03209678

 MMsINC code: MMs01307197
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C17H20N2O4S2/c1-23-15-6-3-2-5-14(15)18-17(20)13-8-10-19(11-9-13)25(21,22)16-7-4-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.61912  SlogP: 2.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163809  Sterimol/B1: 2.764  Sterimol/B2: 2.99925  Sterimol/B3: 6.72354
  Sterimol/B4: 6.77048  Sterimol/L: 15.324 
 
 Surface and Volume Properties
  Accessible surface: 603.725  Positive charged surface: 366.125  Negative charged surface: 237.6  Volume: 335.25
  Hydrophobic surface: 509.125  Hydrophilic surface: 94.6
 
 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.