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COMGENEX-ZINC04708242

 MMsINC code: MMs01153393
Type: Neutral
Formula: C21H39N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CC(CC(C)(C)C)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H39N3O2S/c1-7-16(3)22-19(26)17-14-27-21(23-17)8-10-24(11-9-21)18(25)12-15(2)13-20(4,5)6/h15-17,23H,7-14H2,1-6H3,(H,22,26)/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.628 g/mol  logS: -5.50233  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600167  Sterimol/B1: 2.66007  Sterimol/B2: 2.6691  Sterimol/B3: 5.79437
  Sterimol/B4: 6.40092  Sterimol/L: 20.478 
 
 Surface and Volume Properties
  Accessible surface: 708.802  Positive charged surface: 508.568  Negative charged surface: 200.234  Volume: 416.125
  Hydrophobic surface: 507.522  Hydrophilic surface: 201.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.