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IBS-ZINC02315201

 MMsINC code: MMs01830453
Type: Neutral
Formula: C19H17N3O3S
SMILES:   S\1c2n(nc(n2)-c2ccc(OC(C)C)cc2)C(=O)/C/1=C\c1oc(cc1)C
InChI:   InChI=1/C19H17N3O3S/c1-11(2)24-14-8-5-13(6-9-14)17-20-19-22(21-17)18(23)16(26-19)10-15-7-4-12(3)25-15/h4-11H,1-3H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -7.23566  SlogP: 4.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105899  Sterimol/B1: 1.969  Sterimol/B2: 2.82845  Sterimol/B3: 3.42521
  Sterimol/B4: 8.01225  Sterimol/L: 20.5923 
 
 Surface and Volume Properties
  Accessible surface: 638.75  Positive charged surface: 357.869  Negative charged surface: 280.881  Volume: 332.25
  Hydrophobic surface: 510.943  Hydrophilic surface: 127.807
 
 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.