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MAYBRIDGE-ZINC00093254

 MMsINC code: MMs02130639
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(=O)(=O)(Nc1ncc(nc1C)C)c1ccccc1
InChI:   InChI=1/C12H13N3O2S/c1-9-8-13-12(10(2)14-9)15-18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=43.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -1.46848  SlogP: 1.89424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136033  Sterimol/B1: 2.45696  Sterimol/B2: 3.04271  Sterimol/B3: 4.77386
  Sterimol/B4: 6.8343  Sterimol/L: 12.2179 
 
 Surface and Volume Properties
  Accessible surface: 460.945  Positive charged surface: 265.884  Negative charged surface: 195.061  Volume: 234.75
  Hydrophobic surface: 370.1  Hydrophilic surface: 90.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.