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MAYBRIDGE-ZINC01039334

 MMsINC code: MMs02153174
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1cc(nc1C1=CN(C(C)C)C(=O)N(Cc2ccccc2)C1=O)C(OCC)=O
InChI:   InChI=1/C20H21N3O4S/c1-4-27-19(25)16-12-28-17(21-16)15-11-22(13(2)3)20(26)23(18(15)24)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.96419  SlogP: 3.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857874  Sterimol/B1: 3.15989  Sterimol/B2: 4.37327  Sterimol/B3: 5.7379
  Sterimol/B4: 7.03761  Sterimol/L: 15.4697 
 
 Surface and Volume Properties
  Accessible surface: 667.69  Positive charged surface: 401.251  Negative charged surface: 266.439  Volume: 367.125
  Hydrophobic surface: 503.017  Hydrophilic surface: 164.673
 
 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.