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CHEMDIV-ZINC02466976

 MMsINC code: MMs00878541
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C20H17N3O3S/c1-3-26-14-8-6-13(7-9-14)21-18(24)16-11-15-19(27-16)22-17-12(2)5-4-10-23(17)20(15)25/h4-11H,3H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=84.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.49515  SlogP: 4.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00957433  Sterimol/B1: 2.79608  Sterimol/B2: 3.12866  Sterimol/B3: 3.9937
  Sterimol/B4: 4.84659  Sterimol/L: 21.3612 
 
 Surface and Volume Properties
  Accessible surface: 635.475  Positive charged surface: 351.501  Negative charged surface: 283.974  Volume: 343.25
  Hydrophobic surface: 514.077  Hydrophilic surface: 121.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.