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KEYORGANICS-ZINC01385952

 MMsINC code: MMs02096292
Type: Neutral
Formula: C20H25N3O2S
SMILES:   S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H25N3O2S/c1-13-11-17-19(21-12-23(17)6)18(14(13)2)22-26(24,25)16-9-7-15(8-10-16)20(3,4)5/h7-12,22H,1-6H3

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Potential Energy
Epot(MMFF94)=126.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -6.0144  SlogP: 4.64764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109324  Sterimol/B1: 2.55378  Sterimol/B2: 4.08946  Sterimol/B3: 6.1895
  Sterimol/B4: 6.86526  Sterimol/L: 16.1667 
 
 Surface and Volume Properties
  Accessible surface: 605.559  Positive charged surface: 389.84  Negative charged surface: 215.719  Volume: 355.5
  Hydrophobic surface: 486.626  Hydrophilic surface: 118.933
 
 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.