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IFLAB-ZINC02720596

 MMsINC code: MMs02001749
Type: Neutral
Formula: C15H17N3OS
SMILES:   S(C(CC)C)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C15H17N3OS/c1-4-9(2)20-15-17-12-10-7-5-6-8-11(10)16-13(12)14(19)18(15)3/h5-9,16H,4H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -4.43231  SlogP: 3.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607218  Sterimol/B1: 2.31077  Sterimol/B2: 3.98933  Sterimol/B3: 5.01275
  Sterimol/B4: 6.97198  Sterimol/L: 14.6039 
 
 Surface and Volume Properties
  Accessible surface: 511.375  Positive charged surface: 328.905  Negative charged surface: 177.658  Volume: 274.625
  Hydrophobic surface: 379.84  Hydrophilic surface: 131.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.