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PUBCHEM-ZINC04591759

 MMsINC code: MMs03138890
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCC1O)C
InChI:   InChI=1/C21H26N2O4S/c1-28(26,27)23(15-16-9-3-2-4-10-16)19-13-7-5-11-17(19)21(25)22-18-12-6-8-14-20(18)24/h2-5,7,9-11,13,18,20,24H,6,8,12,14-15H2,1H3,(H,22,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.96585  SlogP: 2.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222147  Sterimol/B1: 2.56381  Sterimol/B2: 5.28678  Sterimol/B3: 6.1504
  Sterimol/B4: 7.33968  Sterimol/L: 14.035 
 
 Surface and Volume Properties
  Accessible surface: 595.292  Positive charged surface: 389.451  Negative charged surface: 205.841  Volume: 376.125
  Hydrophobic surface: 501.549  Hydrophilic surface: 93.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.