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PUBCHEM-ZINC01120290

 MMsINC code: MMs02774160
Type: Neutral
Formula: C23H30N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O4S/c1-29-21-12-7-19(8-13-21)17-24-23(26)16-11-18-9-14-22(15-10-18)30(27,28)25-20-5-3-2-4-6-20/h7-10,12-15,20,25H,2-6,11,16-17H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.569 g/mol  logS: -4.6018  SlogP: 3.82157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385574  Sterimol/B1: 3.31384  Sterimol/B2: 4.11447  Sterimol/B3: 4.63703
  Sterimol/B4: 5.59824  Sterimol/L: 23.5612 
 
 Surface and Volume Properties
  Accessible surface: 757.047  Positive charged surface: 509.772  Negative charged surface: 247.275  Volume: 414.75
  Hydrophobic surface: 618.9  Hydrophilic surface: 138.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.