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ENAMINE-ZINC02631332

 MMsINC code: MMs01262478
Type: Neutral
Formula: C17H24N2O2S
SMILES:   s1cccc1C(N(C)C)CNCC(O)COc1ccccc1
InChI:   InChI=1/C17H24N2O2S/c1-19(2)16(17-9-6-10-22-17)12-18-11-14(20)13-21-15-7-4-3-5-8-15/h3-10,14,16,18,20H,11-13H2,1-2H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -2.47212  SlogP: 2.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486634  Sterimol/B1: 2.01294  Sterimol/B2: 3.64537  Sterimol/B3: 5.30459
  Sterimol/B4: 5.52114  Sterimol/L: 18.8987 
 
 Surface and Volume Properties
  Accessible surface: 600.757  Positive charged surface: 396.438  Negative charged surface: 204.319  Volume: 321
  Hydrophobic surface: 544.655  Hydrophilic surface: 56.102
 
 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


MMs01262479
ENAMINE-ZINC02631332