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NCID-ZINC01730269

 MMsINC code: MMs02353237
Type: Neutral
Formula: C10H12N2OS
SMILES:   S=C(Nc1ccc(cc1)C(=O)CC)N
InChI:   InChI=1/C10H12N2OS/c1-2-9(13)7-3-5-8(6-4-7)12-10(11)14/h3-6H,2H2,1H3,(H3,11,12,14)

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Potential Energy
Epot(MMFF94)=56.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.285 g/mol  logS: -3.08329  SlogP: 1.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239938  Sterimol/B1: 2.61839  Sterimol/B2: 3.5151  Sterimol/B3: 3.73874
  Sterimol/B4: 3.91488  Sterimol/L: 14.2708 
 
 Surface and Volume Properties
  Accessible surface: 418.043  Positive charged surface: 246.333  Negative charged surface: 171.709  Volume: 196.875
  Hydrophobic surface: 214.359  Hydrophilic surface: 203.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.