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IBS-ZINC02425092

 MMsINC code: MMs01859814
Type: Neutral
Formula: C17H22N4O3S
SMILES:   s1c(nnc1NC(=O)CCC(=O)NCc1ccccc1OC)C(C)C
InChI:   InChI=1/C17H22N4O3S/c1-11(2)16-20-21-17(25-16)19-15(23)9-8-14(22)18-10-12-6-4-5-7-13(12)24-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=46.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.6757  SlogP: 2.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429377  Sterimol/B1: 3.18361  Sterimol/B2: 3.7206  Sterimol/B3: 3.90832
  Sterimol/B4: 5.82833  Sterimol/L: 20.7945 
 
 Surface and Volume Properties
  Accessible surface: 669.894  Positive charged surface: 437.678  Negative charged surface: 232.216  Volume: 338.75
  Hydrophobic surface: 489.345  Hydrophilic surface: 180.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.