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ENAMINE-ZINC03312552

 MMsINC code: MMs01364862
Type: Neutral
Formula: C22H29N3O6S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1O)c1ccc(c
c1)C
InChI:   InChI=1/C22H29N3O6S2/c1-4-24(5-2)33(30,31)19-10-11-21(26)20(16-19)22(27)23-12-14-25(15-13-23)32(28,29)18-8-6-17(3)7-9-18/h6-11,16,26H,4-5,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.621 g/mol  logS: -3.96171  SlogP: 1.87782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864938  Sterimol/B1: 2.98432  Sterimol/B2: 4.19239  Sterimol/B3: 6.06098
  Sterimol/B4: 6.45844  Sterimol/L: 20.9483 
 
 Surface and Volume Properties
  Accessible surface: 742.592  Positive charged surface: 448.8  Negative charged surface: 293.792  Volume: 439.75
  Hydrophobic surface: 530.019  Hydrophilic surface: 212.573
 
 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.