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PUBCHEM-ZINC02384878

 MMsINC code: MMs02886421
Type: Neutral
Formula: C22H25N3O7S3
SMILES:   S(=O)(=O)(N(C)C)c1cc(O)c2c3c1ccc1c3c(cc2)c(S(=O)(=O)N(C)C)cc
1S(=O)(=O)N(C)C
InChI:   InChI=1/C22H25N3O7S3/c1-23(2)33(27,28)18-11-17(26)13-7-8-15-19(34(29,30)24(3)4)12-20(35(31,32)25(5)6)16-10-9-14(18)21(13)22(15)16/h7-12,26H,1-6H3

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Potential Energy
Epot(MMFF94)=141.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.654 g/mol  logS: -5.84875  SlogP: 2.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778323  Sterimol/B1: 3.81052  Sterimol/B2: 4.02785  Sterimol/B3: 4.88424
  Sterimol/B4: 8.59621  Sterimol/L: 16.906 
 
 Surface and Volume Properties
  Accessible surface: 693.689  Positive charged surface: 445.594  Negative charged surface: 217.641  Volume: 443.75
  Hydrophobic surface: 494.147  Hydrophilic surface: 199.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.