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ENAMINE-ZINC03614181

 MMsINC code: MMs01524843
Type: Neutral
Formula: C22H29N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C(NC(=O)c1ccccc1OCC)C(C)C
InChI:   InChI=1/C22H29N3O5S2/c1-4-30-18-9-6-5-8-17(18)21(26)23-20(16(2)3)22(27)24-11-13-25(14-12-24)32(28,29)19-10-7-15-31-19/h5-10,15-16,20H,4,11-14H2,1-3H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.622 g/mol  logS: -4.52768  SlogP: 2.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152656  Sterimol/B1: 2.14175  Sterimol/B2: 3.3815  Sterimol/B3: 8.03019
  Sterimol/B4: 8.19  Sterimol/L: 17.6705 
 
 Surface and Volume Properties
  Accessible surface: 746.051  Positive charged surface: 440.837  Negative charged surface: 305.214  Volume: 433.125
  Hydrophobic surface: 588.081  Hydrophilic surface: 157.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.