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ENAMINE-ZINC03278975

 MMsINC code: MMs01346886
Type: Neutral
Formula: C13H16N6O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)COC(=O)Cn2nnnc2)cc1
InChI:   InChI=1/C13H16N6O5S/c1-18(2)25(22,23)11-5-3-10(4-6-11)15-12(20)8-24-13(21)7-19-9-14-16-17-19/h3-6,9H,7-8H2,1-2H3,(H,15,20)

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Potential Energy
Epot(MMFF94)=55.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.374 g/mol  logS: -1.54763  SlogP: -0.6283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025959  Sterimol/B1: 2.54215  Sterimol/B2: 3.84193  Sterimol/B3: 4.48847
  Sterimol/B4: 4.48959  Sterimol/L: 20.2208 
 
 Surface and Volume Properties
  Accessible surface: 604.525  Positive charged surface: 374.738  Negative charged surface: 195.418  Volume: 307.125
  Hydrophobic surface: 416.833  Hydrophilic surface: 187.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.