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NCID-ZINC01658607

 MMsINC code: MMs02296476
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S(c1c2nonc2c(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C14H11N3O2S/c1-9(18)15-11-7-8-12(14-13(11)16-19-17-14)20-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=109.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -4.89424  SlogP: 3.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726653  Sterimol/B1: 2.46643  Sterimol/B2: 3.69045  Sterimol/B3: 3.81347
  Sterimol/B4: 7.64294  Sterimol/L: 14.0072 
 
 Surface and Volume Properties
  Accessible surface: 488.716  Positive charged surface: 262.191  Negative charged surface: 226.525  Volume: 254.25
  Hydrophobic surface: 312.185  Hydrophilic surface: 176.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.