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PUBCHEM-ZINC00333131

 MMsINC code: MMs02657072
Type: Tautomer
Formula: C12H12N2OS
SMILES:   s1c(C)c(-c2ccccc2)c(C(=O)N)c1N
InChI:   InChI=1/C12H12N2OS/c1-7-9(8-5-3-2-4-6-8)10(11(13)15)12(14)16-7/h2-6H,14H2,1H3,(H2,13,15)

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Potential Energy
Epot(MMFF94)=42.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -4.06266  SlogP: 2.40462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141297  Sterimol/B1: 2.4646  Sterimol/B2: 2.55816  Sterimol/B3: 4.17936
  Sterimol/B4: 7.71497  Sterimol/L: 12.1319 
 
 Surface and Volume Properties
  Accessible surface: 428.005  Positive charged surface: 240.403  Negative charged surface: 187.602  Volume: 218.625
  Hydrophobic surface: 284.917  Hydrophilic surface: 143.088
 
 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:


MMs02657071
PUBCHEM-ZINC00333131