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PUBCHEM-ZINC03639593

 MMsINC code: MMs03030863
Type: Neutral
Formula: C14H15N5O5S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(n1)C)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C14H15N5O5S/c1-8-15-9(2)17-13(16-8)18-14(21)19-25(22,23)11-7-5-4-6-10(11)12(20)24-3/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

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Potential Energy
Epot(MMFF94)=-35.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.37 g/mol  logS: -3.50851  SlogP: 0.78544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124144  Sterimol/B1: 3.12971  Sterimol/B2: 3.63311  Sterimol/B3: 5.13772
  Sterimol/B4: 7.69648  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 593.766  Positive charged surface: 383.119  Negative charged surface: 210.647  Volume: 302.5
  Hydrophobic surface: 407.749  Hydrophilic surface: 186.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.