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IFLAB-ZINC03107838

 MMsINC code: MMs02005150
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(nc1NC(=O)Nc1ccccc1)CC(CC2=O)(C)C
InChI:   InChI=1/C16H17N3O2S/c1-16(2)8-11-13(12(20)9-16)22-15(18-11)19-14(21)17-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=63.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.63217  SlogP: 3.94217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314952  Sterimol/B1: 3.12739  Sterimol/B2: 3.36217  Sterimol/B3: 3.68478
  Sterimol/B4: 5.04416  Sterimol/L: 17.6465 
 
 Surface and Volume Properties
  Accessible surface: 548.923  Positive charged surface: 326.076  Negative charged surface: 222.847  Volume: 288.125
  Hydrophobic surface: 384.562  Hydrophilic surface: 164.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.