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ENAMINE-ZINC06143720

 MMsINC code: MMs01658832
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S(=O)(=O)(NCCCC)c1cc2nc(n(c2cc1)CCCC)CC1CCCC1
InChI:   InChI=1/C21H33N3O2S/c1-3-5-13-22-27(25,26)18-11-12-20-19(16-18)23-21(24(20)14-6-4-2)15-17-9-7-8-10-17/h11-12,16-17,22H,3-10,13-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=12.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -5.77787  SlogP: 4.91387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804103  Sterimol/B1: 2.14513  Sterimol/B2: 4.5344  Sterimol/B3: 6.54927
  Sterimol/B4: 7.03812  Sterimol/L: 18.2488 
 
 Surface and Volume Properties
  Accessible surface: 713.435  Positive charged surface: 504.065  Negative charged surface: 209.371  Volume: 394.5
  Hydrophobic surface: 568.053  Hydrophilic surface: 145.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.