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ENAMINE-ZINC03206182

 MMsINC code: MMs01306045
Type: Neutral
Formula: C21H27N3OS
SMILES:   S=C(Nc1ccc(cc1)C)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H27N3OS/c1-16-8-10-19(11-9-16)23-21(26)22-17(2)20(18-6-4-3-5-7-18)24-12-14-25-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,26)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -5.40323  SlogP: 3.83892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843715  Sterimol/B1: 3.54199  Sterimol/B2: 3.85145  Sterimol/B3: 4.49021
  Sterimol/B4: 6.72878  Sterimol/L: 18.1031 
 
 Surface and Volume Properties
  Accessible surface: 637.968  Positive charged surface: 423.44  Negative charged surface: 214.528  Volume: 370.375
  Hydrophobic surface: 538.239  Hydrophilic surface: 99.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01306046
ENAMINE-ZINC03206182