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COMGENEX-ZINC04805957

 MMsINC code: MMs01163271
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O2S/c1-15(2)21(26)24-19(14-27-22(24)18-12-8-5-9-13-18)20(25)23-16(3)17-10-6-4-7-11-17/h4-13,15-16,19,22H,14H2,1-3H3,(H,23,25)/t16-,19+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.12505  SlogP: 4.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171583  Sterimol/B1: 2.1049  Sterimol/B2: 2.38787  Sterimol/B3: 6.83332
  Sterimol/B4: 8.04962  Sterimol/L: 16.6542 
 
 Surface and Volume Properties
  Accessible surface: 633.716  Positive charged surface: 381.974  Negative charged surface: 251.742  Volume: 377.75
  Hydrophobic surface: 516.381  Hydrophilic surface: 117.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.