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PUBCHEM-ZINC04477844

 MMsINC code: MMs03124968
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CN(CCCC)CCCC)C1=O
InChI:   InChI=1/C20H26N2O4S/c1-3-5-9-21(10-6-4-2)13-22-19(23)18(27-20(22)24)12-15-7-8-16-17(11-15)26-14-25-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.63156  SlogP: 4.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800491  Sterimol/B1: 3.06319  Sterimol/B2: 4.31223  Sterimol/B3: 4.89424
  Sterimol/B4: 8.03048  Sterimol/L: 17.3284 
 
 Surface and Volume Properties
  Accessible surface: 659.906  Positive charged surface: 442.177  Negative charged surface: 217.729  Volume: 373.5
  Hydrophobic surface: 458.701  Hydrophilic surface: 201.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.