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NCID-ZINC01727800

 MMsINC code: MMs02351317
Type: Neutral
Formula: C22H21NO7S2
SMILES:   S(=O)(=O)(N(CC(O)=O)c1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1)c1ccc(cc
1)C
InChI:   InChI=1/C22H21NO7S2/c1-16-3-11-20(12-4-16)31(26,27)23(15-22(24)25)18-7-9-19(10-8-18)30-32(28,29)21-13-5-17(2)6-14-21/h3-14H,15H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=103.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.542 g/mol  logS: -6.16331  SlogP: 3.35104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133542  Sterimol/B1: 1.99582  Sterimol/B2: 4.04607  Sterimol/B3: 4.57378
  Sterimol/B4: 10.9829  Sterimol/L: 14.2005 
 
 Surface and Volume Properties
  Accessible surface: 680.595  Positive charged surface: 340.861  Negative charged surface: 339.735  Volume: 406.125
  Hydrophobic surface: 473.821  Hydrophilic surface: 206.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02351318
NCID-ZINC01727800