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PUBCHEM-ZINC02980555

 MMsINC code: MMs02972954
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(CCNC(=O)C(N(S(=O)(=O)C)c1ccc(OCC)cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O4S2/c1-5-27-19-10-8-18(9-11-19)23(29(4,25)26)17(3)21(24)22-14-15-28-20-12-6-16(2)7-13-20/h6-13,17H,5,14-15H2,1-4H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -5.46547  SlogP: 3.45672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382749  Sterimol/B1: 2.23873  Sterimol/B2: 3.55244  Sterimol/B3: 4.50744
  Sterimol/B4: 10.6711  Sterimol/L: 21.896 
 
 Surface and Volume Properties
  Accessible surface: 742.984  Positive charged surface: 453.614  Negative charged surface: 289.37  Volume: 410.875
  Hydrophobic surface: 579.19  Hydrophilic surface: 163.794
 
 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.