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CHEMDIV-ZINC03048243

 MMsINC code: MMs00908076
Type: Neutral
Formula: C17H31N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)N1CCOCC1
InChI:   InChI=1/C17H31N3O4S/c1-14-4-2-3-5-16(14)18-17(21)15-6-8-19(9-7-15)25(22,23)20-10-12-24-13-11-20/h14-16H,2-13H2,1H3,(H,18,21)/t14-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.518 g/mol  logS: -1.69327  SlogP: 0.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640639  Sterimol/B1: 2.42116  Sterimol/B2: 2.52685  Sterimol/B3: 5.64357
  Sterimol/B4: 6.30805  Sterimol/L: 17.4924 
 
 Surface and Volume Properties
  Accessible surface: 614.229  Positive charged surface: 476.77  Negative charged surface: 137.459  Volume: 351.75
  Hydrophobic surface: 509.518  Hydrophilic surface: 104.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.