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IBS-ZINC05100128

 MMsINC code: MMs01922502
Type: Neutral
Formula: C24H31NO4S
SMILES:   S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)C(Oc2cc(ccc2C(C)C)C)C)CC1
InChI:   InChI=1/C24H31NO4S/c1-17(2)22-11-10-18(3)14-23(22)29-19(4)24(26)25(15-20-8-6-5-7-9-20)21-12-13-30(27,28)16-21/h5-11,14,17,19,21H,12-13,15-16H2,1-4H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -5.72356  SlogP: 4.36802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119884  Sterimol/B1: 2.24598  Sterimol/B2: 2.54315  Sterimol/B3: 5.97796
  Sterimol/B4: 10.3186  Sterimol/L: 15.7436 
 
 Surface and Volume Properties
  Accessible surface: 705.285  Positive charged surface: 418.923  Negative charged surface: 286.363  Volume: 419.25
  Hydrophobic surface: 557.954  Hydrophilic surface: 147.331
 
 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.