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NIH-ZINC04144780

 MMsINC code: MMs02532848
Type: Neutral
Formula: C21H26N2O6S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H26N2O6S2/c1-3-28-21(25)16-10-12-23(13-11-16)19(24)15-29-18-8-6-17(7-9-18)22(2)31(26,27)20-5-4-14-30-20/h4-9,14,16H,3,10-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=89.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.579 g/mol  logS: -4.24851  SlogP: 2.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031186  Sterimol/B1: 2.18079  Sterimol/B2: 3.40132  Sterimol/B3: 4.45346
  Sterimol/B4: 8.02639  Sterimol/L: 22.9763 
 
 Surface and Volume Properties
  Accessible surface: 749.435  Positive charged surface: 461.803  Negative charged surface: 287.632  Volume: 416
  Hydrophobic surface: 593.97  Hydrophilic surface: 155.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.