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ENAMINE-ZINC03517772

 MMsINC code: MMs01487163
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H33N3O4S/c1-7-27(8-2)32(30,31)20-11-9-10-19(15-20)23(28)26-22(16(3)4)24(29)25-21-13-12-17(5)14-18(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)=95.5679 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: 0.0425275  Sterimol/B1: 3.0677  Sterimol/B2: 3.71161  Sterimol/B3: 5.205
  Sterimol/B4: 6.99417  Sterimol/L: 22.2331 
 
 Surface and Volume Properties
  Accessible surface: 753.949  Positive charged surface: 459.533  Negative charged surface: 294.415  Volume: 450.25
  Hydrophobic surface: 581.44  Hydrophilic surface: 172.509
 
 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.