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COMGENEX-ZINC00963624

 MMsINC code: MMs01128525
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cccc(C)c1C)C1CC1)C(OCC)=O
InChI:   InChI=1/C19H23N3O3S/c1-4-25-18(23)16-11-26-17(20-16)10-22(14-8-9-14)19(24)21-15-7-5-6-12(2)13(15)3/h5-7,11,14H,4,8-10H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=84.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.84018  SlogP: 4.39954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126114  Sterimol/B1: 2.38599  Sterimol/B2: 3.3582  Sterimol/B3: 4.29049
  Sterimol/B4: 10.3463  Sterimol/L: 14.7277 
 
 Surface and Volume Properties
  Accessible surface: 659.665  Positive charged surface: 411.863  Negative charged surface: 247.802  Volume: 357.5
  Hydrophobic surface: 527.145  Hydrophilic surface: 132.52
 
 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.