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CHEMSTAR-ZINC00916087

 MMsINC code: MMs01076597
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cccc(C)c1C)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-16-8-6-12-20(17(16)2)23(28(25,26)19-10-4-3-5-11-19)15-21(24)22-14-18-9-7-13-27-18/h3-6,8,10-12,18H,7,9,13-15H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.62428  SlogP: 2.79394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733961  Sterimol/B1: 2.47996  Sterimol/B2: 3.34887  Sterimol/B3: 6.04862
  Sterimol/B4: 8.91442  Sterimol/L: 17.5076 
 
 Surface and Volume Properties
  Accessible surface: 657.787  Positive charged surface: 428.987  Negative charged surface: 228.8  Volume: 380.125
  Hydrophobic surface: 563.716  Hydrophilic surface: 94.071
 
 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.