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COMGENEX-ZINC04876094

 MMsINC code: MMs01165377
Type: Neutral
Formula: C23H35N3O3S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1ccc(OCCCC)cc1)C(=O)NC(CC)C
InChI:   InChI=1/C23H35N3O3S/c1-4-6-15-29-19-9-7-18(8-10-19)22(28)26-13-11-23(12-14-26)25-20(16-30-23)21(27)24-17(3)5-2/h7-10,17,20,25H,4-6,11-16H2,1-3H3,(H,24,27)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.617 g/mol  logS: -5.06436  SlogP: 3.4175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406606  Sterimol/B1: 2.89586  Sterimol/B2: 4.5603  Sterimol/B3: 4.66217
  Sterimol/B4: 7.26858  Sterimol/L: 23.7868 
 
 Surface and Volume Properties
  Accessible surface: 770.137  Positive charged surface: 532.094  Negative charged surface: 238.043  Volume: 432.375
  Hydrophobic surface: 590.549  Hydrophilic surface: 179.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.