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ENAMINE-ZINC02621673

 MMsINC code: MMs01255802
Type: Neutral
Formula: C20H22N2OS2
SMILES:   s1c2c(nc1SCCCC(=O)Nc1c(cccc1C)CC)cccc2
InChI:   InChI=1/C20H22N2OS2/c1-3-15-9-6-8-14(2)19(15)22-18(23)12-7-13-24-20-21-16-10-4-5-11-17(16)25-20/h4-6,8-11H,3,7,12-13H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=76.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.541 g/mol  logS: -6.60941  SlogP: 5.67809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037285  Sterimol/B1: 2.49139  Sterimol/B2: 3.27117  Sterimol/B3: 4.66009
  Sterimol/B4: 7.83446  Sterimol/L: 21.0606 
 
 Surface and Volume Properties
  Accessible surface: 648.104  Positive charged surface: 370.803  Negative charged surface: 277.301  Volume: 358.875
  Hydrophobic surface: 528.59  Hydrophilic surface: 119.514
 
 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.