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PUBCHEM-ZINC04704441

 MMsINC code: MMs03161237
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChI:   InChI=1/C21H26N2O4S/c24-21(10-4-8-17-6-2-1-3-7-17)23-18-11-13-20(14-12-18)28(25,26)22-16-19-9-5-15-27-19/h1-3,6-7,11-14,19,22H,4-5,8-10,15-16H2,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.34648  SlogP: 3.10527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346856  Sterimol/B1: 3.58819  Sterimol/B2: 3.9194  Sterimol/B3: 4.81153
  Sterimol/B4: 4.83525  Sterimol/L: 22.9426 
 
 Surface and Volume Properties
  Accessible surface: 718.635  Positive charged surface: 461.409  Negative charged surface: 257.227  Volume: 381.125
  Hydrophobic surface: 583.446  Hydrophilic surface: 135.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.