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PUBCHEM-ZINC02584875

 MMsINC code: MMs02904840
Type: Tautomer
Formula: C14H16N2OS
SMILES:   s1c(C)c(-c2ccc(cc2)CC)c(C(=O)N)c1N
InChI:   InChI=1/C14H16N2OS/c1-3-9-4-6-10(7-5-9)11-8(2)18-14(16)12(11)13(15)17/h4-7H,3,16H2,1-2H3,(H2,15,17)

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Potential Energy
Epot(MMFF94)=44.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -5.0518  SlogP: 2.96699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926393  Sterimol/B1: 2.8198  Sterimol/B2: 3.90089  Sterimol/B3: 3.95921
  Sterimol/B4: 6.40983  Sterimol/L: 14.2342 
 
 Surface and Volume Properties
  Accessible surface: 488.189  Positive charged surface: 292.734  Negative charged surface: 195.455  Volume: 252.625
  Hydrophobic surface: 320.809  Hydrophilic surface: 167.38
 
 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:


MMs02904838
PUBCHEM-ZINC02584875