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PUBCHEM-ZINC00574505

 MMsINC code: MMs02707831
Type: Neutral
Formula: C14H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC1)C1CCCCC1)C
InChI:   InChI=1/C14H26N2O3S/c1-20(18,19)16(13-9-3-2-4-10-13)11-14(17)15-12-7-5-6-8-12/h12-13H,2-11H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.439 g/mol  logS: -2.07421  SlogP: 1.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107971  Sterimol/B1: 2.46489  Sterimol/B2: 3.1191  Sterimol/B3: 4.13613
  Sterimol/B4: 8.67176  Sterimol/L: 13.4324 
 
 Surface and Volume Properties
  Accessible surface: 536.6  Positive charged surface: 378.333  Negative charged surface: 158.266  Volume: 292.625
  Hydrophobic surface: 448.462  Hydrophilic surface: 88.138
 
 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.