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IBS-ZINC05443070

 MMsINC code: MMs01947305
Type: Neutral
Formula: C24H31NO4S
SMILES:   S1(=O)(=O)CC(N(Cc2ccc(cc2)CC)C(=O)C(Oc2cc(C)c(cc2)C)C)CC1
InChI:   InChI=1/C24H31NO4S/c1-5-20-7-9-21(10-8-20)15-25(22-12-13-30(27,28)16-22)24(26)19(4)29-23-11-6-17(2)18(3)14-23/h6-11,14,19,22H,5,12-13,15-16H2,1-4H3/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -5.99571  SlogP: 4.11541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877456  Sterimol/B1: 2.42621  Sterimol/B2: 3.34884  Sterimol/B3: 4.96368
  Sterimol/B4: 12.6973  Sterimol/L: 15.8952 
 
 Surface and Volume Properties
  Accessible surface: 704.172  Positive charged surface: 414.039  Negative charged surface: 290.133  Volume: 418.5
  Hydrophobic surface: 563.341  Hydrophilic surface: 140.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.