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ENAMINE-ZINC03396075

 MMsINC code: MMs01417047
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S(=O)(=O)(NCCN(CC)CC)c1ccccc1C(OC)=O
InChI:   InChI=1/C14H22N2O4S/c1-4-16(5-2)11-10-15-21(18,19)13-9-7-6-8-12(13)14(17)20-3/h6-9,15H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -2.1569  SlogP: 1.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192628  Sterimol/B1: 3.69898  Sterimol/B2: 4.35862  Sterimol/B3: 5.63848
  Sterimol/B4: 6.37654  Sterimol/L: 13.217 
 
 Surface and Volume Properties
  Accessible surface: 565.234  Positive charged surface: 390.031  Negative charged surface: 175.203  Volume: 292.625
  Hydrophobic surface: 434.065  Hydrophilic surface: 131.169
 
 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


MMs01417048
ENAMINE-ZINC03396075