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PUBCHEM-ZINC03624016

MMsINC code: MMs03025257

Type: Neutral
Formula: C16H28N2O3S
SMILES:   S(=O)(=O)(NCCCN(CC)CC)c1ccc(OCCC)cc1
InChI:   InChI=1/C16H28N2O3S/c1-4-14-21-15-8-10-16(11-9-15)22(19,20)17-12-7-13-18(5-2)6-3/h8-11,17H,4-7,12-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.477 g/mol  logS: -2.5563  SlogP: 2.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793503  Sterimol/B1: 2.19973  Sterimol/B2: 4.2996  Sterimol/B3: 4.5595
  Sterimol/B4: 9.16043  Sterimol/L: 17.5841 
 
 Surface and Volume Properties
  Accessible surface: 641.203  Positive charged surface: 440.8  Negative charged surface: 200.403  Volume: 327.75
  Hydrophobic surface: 483.468  Hydrophilic surface: 157.735
 
 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


MMs03025258
PUBCHEM-ZINC03624016