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PUBCHEM-ZINC05453210

MMsINC code: MMs03273523

Type: Neutral
Formula: C13H22N2O2S
SMILES:   S(=O)(=O)(NCCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C13H22N2O2S/c1-3-15(4-2)12-8-11-14-18(16,17)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.397 g/mol  logS: -1.97694  SlogP: 1.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071509  Sterimol/B1: 2.39413  Sterimol/B2: 2.9512  Sterimol/B3: 4.17542
  Sterimol/B4: 7.45131  Sterimol/L: 14.7625 
 
 Surface and Volume Properties
  Accessible surface: 531.232  Positive charged surface: 341.698  Negative charged surface: 189.534  Volume: 270.125
  Hydrophobic surface: 403.357  Hydrophilic surface: 127.875
 
 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


MMs03273524
PUBCHEM-ZINC05453210