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PUBCHEM-ZINC00441656

 MMsINC code: MMs02683901
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO2S/c18-20(19,17-15-8-2-1-3-9-15)16-11-10-13-6-4-5-7-14(13)12-16/h4-7,10-12,15,17H,1-3,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.57188  SlogP: 3.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129986  Sterimol/B1: 2.55787  Sterimol/B2: 3.45541  Sterimol/B3: 4.0645
  Sterimol/B4: 6.65408  Sterimol/L: 14.1637 
 
 Surface and Volume Properties
  Accessible surface: 511.458  Positive charged surface: 296.511  Negative charged surface: 204.402  Volume: 273.625
  Hydrophobic surface: 436.842  Hydrophilic surface: 74.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.