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ENAMINE-ZINC07058323

 MMsINC code: MMs01721320
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1cccc1C(N(C)C)CNC(=O)C(CCC)c1ccccc1
InChI:   InChI=1/C19H26N2OS/c1-4-9-16(15-10-6-5-7-11-15)19(22)20-14-17(21(2)3)18-12-8-13-23-18/h5-8,10-13,16-17H,4,9,14H2,1-3H3,(H,20,22)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -4.29715  SlogP: 4.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125337  Sterimol/B1: 2.15472  Sterimol/B2: 3.25978  Sterimol/B3: 5.48491
  Sterimol/B4: 8.06498  Sterimol/L: 16.094 
 
 Surface and Volume Properties
  Accessible surface: 618.592  Positive charged surface: 416.481  Negative charged surface: 202.111  Volume: 342
  Hydrophobic surface: 565.632  Hydrophilic surface: 52.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01721321
ENAMINE-ZINC07058323