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ENAMINE-ZINC03454826

 MMsINC code: MMs01453331
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2c(nc1CCCC(=O)Nc1ccc(cc1)CCCC)cccc2
InChI:   InChI=1/C21H24N2OS/c1-2-3-7-16-12-14-17(15-13-16)22-20(24)10-6-11-21-23-18-8-4-5-9-19(18)25-21/h4-5,8-9,12-15H,2-3,6-7,10-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=60.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -6.03654  SlogP: 5.60024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306319  Sterimol/B1: 3.06155  Sterimol/B2: 3.18757  Sterimol/B3: 4.85833
  Sterimol/B4: 5.7555  Sterimol/L: 22.474 
 
 Surface and Volume Properties
  Accessible surface: 682.801  Positive charged surface: 439.156  Negative charged surface: 243.645  Volume: 355.25
  Hydrophobic surface: 597.157  Hydrophilic surface: 85.644
 
 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.