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PUBCHEM-ZINC01094384

 MMsINC code: MMs02768574
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-2-17-10-12-18(13-11-17)23(28(25,26)20-8-4-3-5-9-20)16-21(24)22-15-19-7-6-14-27-19/h3-5,8-13,19H,2,6-7,14-16H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.97903  SlogP: 2.73947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753474  Sterimol/B1: 2.43349  Sterimol/B2: 3.54272  Sterimol/B3: 4.48437
  Sterimol/B4: 11.2429  Sterimol/L: 17.1689 
 
 Surface and Volume Properties
  Accessible surface: 694.798  Positive charged surface: 457.14  Negative charged surface: 237.657  Volume: 383.375
  Hydrophobic surface: 578.654  Hydrophilic surface: 116.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.