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ENAMINE-ZINC03258631

 MMsINC code: MMs01335258
Type: Neutral
Formula: C21H22N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CC2CCCC2)cc1)C
InChI:   InChI=1/C21H22N2OS/c1-14-6-11-18-19(12-14)25-21(23-18)16-7-9-17(10-8-16)22-20(24)13-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=78.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -7.59963  SlogP: 5.79052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224809  Sterimol/B1: 3.27356  Sterimol/B2: 3.68644  Sterimol/B3: 3.69015
  Sterimol/B4: 5.22339  Sterimol/L: 21.2263 
 
 Surface and Volume Properties
  Accessible surface: 641.541  Positive charged surface: 407.836  Negative charged surface: 233.704  Volume: 346.375
  Hydrophobic surface: 582.11  Hydrophilic surface: 59.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.