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ENAMINE-ZINC03209597

 MMsINC code: MMs01307169
Type: Neutral
Formula: C23H29N3O5S2
SMILES:   s1c2c(CCCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChI:   InChI=1/C23H29N3O5S2/c1-30-14-12-26(13-15-31-2)33(28,29)18-10-8-17(9-11-18)22(27)25-23-20(16-24)19-6-4-3-5-7-21(19)32-23/h8-11H,3-7,12-15H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=131.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.633 g/mol  logS: -5.47368  SlogP: 3.42442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357272  Sterimol/B1: 2.55452  Sterimol/B2: 2.74252  Sterimol/B3: 5.04612
  Sterimol/B4: 6.7523  Sterimol/L: 22.2041 
 
 Surface and Volume Properties
  Accessible surface: 740.97  Positive charged surface: 528.53  Negative charged surface: 212.44  Volume: 447.75
  Hydrophobic surface: 600.369  Hydrophilic surface: 140.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.