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CHEMBLOCK-ZINC01075031

 MMsINC code: MMs00514032
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C17H20N2O3S2/c1-13-5-6-15(12-14(13)2)24(21,22)19-9-7-18(8-10-19)17(20)16-4-3-11-23-16/h3-6,11-12H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.03627  SlogP: 2.51164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950084  Sterimol/B1: 2.69874  Sterimol/B2: 3.21327  Sterimol/B3: 5.72588
  Sterimol/B4: 6.19316  Sterimol/L: 16.6194 
 
 Surface and Volume Properties
  Accessible surface: 581.608  Positive charged surface: 324.932  Negative charged surface: 256.676  Volume: 324.625
  Hydrophobic surface: 494.497  Hydrophilic surface: 87.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.