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PUBCHEM-ZINC00350284

 MMsINC code: MMs02661094
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1occc1)-c1ccccc1)C
InChI:   InChI=1/C14H14N4O3S/c1-22(19,20)18-14(15-10-12-8-5-9-21-12)16-13(17-18)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=78.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -4.70381  SlogP: 2.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467012  Sterimol/B1: 2.15757  Sterimol/B2: 2.41699  Sterimol/B3: 4.26798
  Sterimol/B4: 8.58329  Sterimol/L: 16.2608 
 
 Surface and Volume Properties
  Accessible surface: 564.234  Positive charged surface: 289.183  Negative charged surface: 275.051  Volume: 279.5
  Hydrophobic surface: 441.329  Hydrophilic surface: 122.905
 
 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.