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IFLAB-ZINC00945357

 MMsINC code: MMs01981420
Type: Neutral
Formula: C22H27N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C22H27N3O4S2/c23-20(26)19-17-7-3-4-8-18(17)30-22(19)24-21(27)15-9-11-16(12-10-15)31(28,29)25-13-5-1-2-6-14-25/h9-12H,1-8,13-14H2,(H2,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=84.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.607 g/mol  logS: -5.53029  SlogP: 3.54274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317417  Sterimol/B1: 2.4967  Sterimol/B2: 3.05169  Sterimol/B3: 4.45738
  Sterimol/B4: 6.9495  Sterimol/L: 21.3479 
 
 Surface and Volume Properties
  Accessible surface: 702.265  Positive charged surface: 449.527  Negative charged surface: 252.738  Volume: 411.625
  Hydrophobic surface: 533.395  Hydrophilic surface: 168.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.