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ASINEX-ZINC00874175

 MMsINC code: MMs00203085
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CC(OCC)=O)c1nnc(n1Cc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O3S/c1-3-26-18(24)14-27-20-22-21-19(16-9-11-17(25-2)12-10-16)23(20)13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -6.73985  SlogP: 3.9236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484436  Sterimol/B1: 2.85538  Sterimol/B2: 3.67882  Sterimol/B3: 3.88225
  Sterimol/B4: 7.55507  Sterimol/L: 20.9535 
 
 Surface and Volume Properties
  Accessible surface: 662.901  Positive charged surface: 423.806  Negative charged surface: 239.095  Volume: 364.125
  Hydrophobic surface: 516.133  Hydrophilic surface: 146.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.