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COMGENEX-ZINC00324892

 MMsINC code: MMs01123025
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N3O2S/c1-12(2)19-18(22)16-11-15(17-5-4-10-24-17)20-21(16)13-6-8-14(23-3)9-7-13/h4-12H,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.56037  SlogP: 3.7476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588993  Sterimol/B1: 2.11263  Sterimol/B2: 2.81117  Sterimol/B3: 4.69176
  Sterimol/B4: 11.7764  Sterimol/L: 16.6351 
 
 Surface and Volume Properties
  Accessible surface: 613.676  Positive charged surface: 368.653  Negative charged surface: 245.023  Volume: 326.625
  Hydrophobic surface: 518.616  Hydrophilic surface: 95.06
 
 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.