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PUBCHEM-ZINC04756777

 MMsINC code: MMs03166598
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S/c1-14-8-10-16(11-9-14)26(23,24)21-18-7-3-2-6-17(18)19(22)20-13-15-5-4-12-25-15/h2-3,6-11,15,21H,4-5,12-13H2,1H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.36179  SlogP: 2.70462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155541  Sterimol/B1: 2.25033  Sterimol/B2: 3.34125  Sterimol/B3: 6.59655
  Sterimol/B4: 8.94355  Sterimol/L: 15.1941 
 
 Surface and Volume Properties
  Accessible surface: 626.232  Positive charged surface: 393.605  Negative charged surface: 232.627  Volume: 343.125
  Hydrophobic surface: 516.633  Hydrophilic surface: 109.599
 
 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.