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COMGENEX-ZINC04717281

 MMsINC code: MMs01154832
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1c1onc(n1)-c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O3S/c1-22(2,3)17-11-13-18(14-12-17)29(26,27)25-15-7-10-19(25)21-23-20(24-28-21)16-8-5-4-6-9-16/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=94.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -7.43715  SlogP: 4.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698231  Sterimol/B1: 2.50158  Sterimol/B2: 4.03575  Sterimol/B3: 4.65701
  Sterimol/B4: 9.07326  Sterimol/L: 18.8708 
 
 Surface and Volume Properties
  Accessible surface: 685.903  Positive charged surface: 401.163  Negative charged surface: 284.74  Volume: 388.625
  Hydrophobic surface: 547.687  Hydrophilic surface: 138.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.