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IBS-ZINC05451125

 MMsINC code: MMs01947877
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S1CCN2C1=Nc1c(n(c3c1cc(OC)cc3)CC(=O)NC(CC)C)C2=O
InChI:   InChI=1/C19H22N4O3S/c1-4-11(2)20-15(24)10-23-14-6-5-12(26-3)9-13(14)16-17(23)18(25)22-7-8-27-19(22)21-16/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -4.69811  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618297  Sterimol/B1: 3.34249  Sterimol/B2: 3.42835  Sterimol/B3: 5.26599
  Sterimol/B4: 8.79872  Sterimol/L: 16.176 
 
 Surface and Volume Properties
  Accessible surface: 644.596  Positive charged surface: 437.653  Negative charged surface: 201.467  Volume: 357.75
  Hydrophobic surface: 461.32  Hydrophilic surface: 183.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.