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ANALYTICONDISCOVERY-ZINC04151721

MMsINC code: MMs00029496

Type: Neutral
Formula: C20H27N3O8S3
SMILES:   s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)CSCC(O)=O)C(=O)N1CCCC1C(OC)
=O
InChI:   InChI=1/C20H27N3O8S3/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=152.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.647 g/mol  logS: -3.82168  SlogP: 0.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771102  Sterimol/B1: 2.87176  Sterimol/B2: 3.47378  Sterimol/B3: 5.39302
  Sterimol/B4: 9.64931  Sterimol/L: 19.0892 
 
 Surface and Volume Properties
  Accessible surface: 771.239  Positive charged surface: 486.274  Negative charged surface: 284.965  Volume: 443.5
  Hydrophobic surface: 541.042  Hydrophilic surface: 230.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00029497
ANALYTICONDISCOVERY-ZINC04151721