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PUBCHEM-ZINC02775014

 MMsINC code: MMs02922246
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S=C(Nc1cc(OC)c(OC)c(OC)c1)NCCCOC
InChI:   InChI=1/C14H22N2O4S/c1-17-7-5-6-15-14(21)16-10-8-11(18-2)13(20-4)12(9-10)19-3/h8-9H,5-7H2,1-4H3,(H2,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -3.14038  SlogP: 2.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209692  Sterimol/B1: 3.11545  Sterimol/B2: 3.43053  Sterimol/B3: 5.45269
  Sterimol/B4: 5.95443  Sterimol/L: 19.1583 
 
 Surface and Volume Properties
  Accessible surface: 595.613  Positive charged surface: 503.397  Negative charged surface: 92.2159  Volume: 300.875
  Hydrophobic surface: 481.114  Hydrophilic surface: 114.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.