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ENAMINE-ZINC02626734

 MMsINC code: MMs01259316
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C22H25N3O3S2/c1-3-25(4-2)30(27,28)17-12-9-16(10-13-17)11-14-21(26)24-22-19(15-23)18-7-5-6-8-20(18)29-22/h9-14H,3-8H2,1-2H3,(H,24,26)/b14-11+

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Potential Energy
Epot(MMFF94)=65.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -5.83342  SlogP: 4.18092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243989  Sterimol/B1: 2.38961  Sterimol/B2: 3.39375  Sterimol/B3: 5.34639
  Sterimol/B4: 6.56102  Sterimol/L: 22.242 
 
 Surface and Volume Properties
  Accessible surface: 719.576  Positive charged surface: 426.085  Negative charged surface: 293.491  Volume: 409.625
  Hydrophobic surface: 518.795  Hydrophilic surface: 200.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.