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COMGENEX-ZINC04587780

 MMsINC code: MMs01149494
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O2S/c1-3-4-11-20-19(23)17-13-16(18-6-5-12-25-18)21-22(17)14-7-9-15(24-2)10-8-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=66.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -4.95015  SlogP: 4.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291252  Sterimol/B1: 2.77188  Sterimol/B2: 3.35675  Sterimol/B3: 5.68628
  Sterimol/B4: 10.3733  Sterimol/L: 16.8439 
 
 Surface and Volume Properties
  Accessible surface: 654.664  Positive charged surface: 408.604  Negative charged surface: 246.06  Volume: 343.25
  Hydrophobic surface: 568.635  Hydrophilic surface: 86.029
 
 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.