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OAKWOOD-ZINC02584885

 MMsINC code: MMs02547162
Type: Tautomer
Formula: C14H16N2OS
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(=O)N)c1N
InChI:   InChI=1/C14H16N2OS/c1-8(2)9-3-5-10(6-4-9)11-7-18-14(16)12(11)13(15)17/h3-8H,16H2,1-2H3,(H2,15,17)

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Potential Energy
Epot(MMFF94)=45.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -5.25363  SlogP: 3.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086756  Sterimol/B1: 2.30564  Sterimol/B2: 4.16489  Sterimol/B3: 4.32082
  Sterimol/B4: 4.85273  Sterimol/L: 14.4874 
 
 Surface and Volume Properties
  Accessible surface: 488.177  Positive charged surface: 286.819  Negative charged surface: 201.357  Volume: 252.125
  Hydrophobic surface: 302.787  Hydrophilic surface: 185.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02547160
OAKWOOD-ZINC02584885