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NIH-ZINC01102552

 MMsINC code: MMs02522864
Type: Neutral
Formula: C21H28N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1C)c1ccc(OCC)cc1
InChI:   InChI=1/C21H28N2O6S2/c1-4-28-18-6-10-20(11-7-18)30(24,25)22-14-15-23(17(3)16-22)31(26,27)21-12-8-19(9-13-21)29-5-2/h6-13,17H,4-5,14-16H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.595 g/mol  logS: -4.23757  SlogP: 2.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382313  Sterimol/B1: 3.10384  Sterimol/B2: 3.41471  Sterimol/B3: 5.33314
  Sterimol/B4: 5.59626  Sterimol/L: 23.7241 
 
 Surface and Volume Properties
  Accessible surface: 724.251  Positive charged surface: 452.649  Negative charged surface: 271.602  Volume: 415.25
  Hydrophobic surface: 548.532  Hydrophilic surface: 175.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.