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PUBCHEM-ZINC00691921

 MMsINC code: MMs02729089
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C21H26N2O4S/c1-2-20(16-7-4-3-5-8-16)21(24)23-17-10-12-19(13-11-17)28(25,26)22-15-18-9-6-14-27-18/h3-5,7-8,10-13,18,20,22H,2,6,9,14-15H2,1H3,(H,23,24)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.66633  SlogP: 3.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889689  Sterimol/B1: 2.35519  Sterimol/B2: 4.23954  Sterimol/B3: 6.17274
  Sterimol/B4: 7.22661  Sterimol/L: 18.458 
 
 Surface and Volume Properties
  Accessible surface: 696.252  Positive charged surface: 440.076  Negative charged surface: 256.176  Volume: 381.125
  Hydrophobic surface: 555.408  Hydrophilic surface: 140.844
 
 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.