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ENAMINE-ZINC03207368

 MMsINC code: MMs01306478
Type: Neutral
Formula: C22H31N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(OC1CC(CCC1C(C)C)C)=O
InChI:   InChI=1/C22H31N3O4S2/c1-14(2)17-8-7-15(3)13-19(17)29-22(26)16-9-11-25(12-10-16)31(27,28)20-6-4-5-18-21(20)24-30-23-18/h4-6,14-17,19H,7-13H2,1-3H3/t15-,17+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=65.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.639 g/mol  logS: -5.74379  SlogP: 4.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681139  Sterimol/B1: 2.08688  Sterimol/B2: 3.99502  Sterimol/B3: 4.34276
  Sterimol/B4: 8.88582  Sterimol/L: 19.0297 
 
 Surface and Volume Properties
  Accessible surface: 712.209  Positive charged surface: 490.004  Negative charged surface: 222.205  Volume: 425.875
  Hydrophobic surface: 488.861  Hydrophilic surface: 223.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.