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ENAMINE-ZINC02623162

 MMsINC code: MMs01256775
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C24H33N3O4S/c1-7-27(8-2)32(30,31)20-13-10-12-19(15-20)23(28)26-22(16(3)4)24(29)25-21-14-9-11-17(5)18(21)6/h9-16,22H,7-8H2,1-6H3,(H,25,29)(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -5.46056  SlogP: 3.72704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385804  Sterimol/B1: 3.03558  Sterimol/B2: 3.98322  Sterimol/B3: 4.98973
  Sterimol/B4: 7.10347  Sterimol/L: 22.2026 
 
 Surface and Volume Properties
  Accessible surface: 742.828  Positive charged surface: 451.603  Negative charged surface: 291.225  Volume: 447.5
  Hydrophobic surface: 571.697  Hydrophilic surface: 171.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.