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PUBCHEM-ZINC01360702

 MMsINC code: MMs02799515
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c(cc1)C
InChI:   InChI=1/C17H20N2O3S2/c1-13-6-7-14(17(20)18-12-15-5-4-10-23-15)11-16(13)24(21,22)19-8-2-3-9-19/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -3.73199  SlogP: 3.03742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718006  Sterimol/B1: 2.5244  Sterimol/B2: 3.91349  Sterimol/B3: 4.64299
  Sterimol/B4: 6.33395  Sterimol/L: 17.4989 
 
 Surface and Volume Properties
  Accessible surface: 593.081  Positive charged surface: 330.612  Negative charged surface: 262.469  Volume: 327.5
  Hydrophobic surface: 487.55  Hydrophilic surface: 105.531
 
 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.