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ENAMINE-ZINC06610046

 MMsINC code: MMs01686242
Type: Neutral
Formula: C21H33N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N1CC(CC(C1)C)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H33N3O4S/c1-16-13-17(2)15-23(14-16)21(25)18(3)22-9-11-24(12-10-22)29(26,27)20-7-5-19(28-4)6-8-20/h5-8,16-18H,9-15H2,1-4H3/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=106.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.578 g/mol  logS: -2.94703  SlogP: 1.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584621  Sterimol/B1: 3.08637  Sterimol/B2: 3.19513  Sterimol/B3: 5.64527
  Sterimol/B4: 6.83614  Sterimol/L: 19.9027 
 
 Surface and Volume Properties
  Accessible surface: 700.809  Positive charged surface: 502.088  Negative charged surface: 198.721  Volume: 405.625
  Hydrophobic surface: 557.096  Hydrophilic surface: 143.713
 
 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


MMs01686243
ENAMINE-ZINC06610046