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NCID-ZINC01654739

 MMsINC code: MMs02293416
Type: Neutral
Formula: C12H19N5O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)NN)C(=O)NN)c1ccc(OC)cc1
InChI:   InChI=1/C12H19N5O5S/c1-22-8-2-4-9(5-3-8)23(20,21)17-10(12(19)16-14)6-7-11(18)15-13/h2-5,10,17H,6-7,13-14H2,1H3,(H,15,18)(H,16,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=94.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.38 g/mol  logS: -1.87391  SlogP: -1.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246325  Sterimol/B1: 2.16965  Sterimol/B2: 4.1351  Sterimol/B3: 7.06081
  Sterimol/B4: 8.11819  Sterimol/L: 14.2326 
 
 Surface and Volume Properties
  Accessible surface: 566.991  Positive charged surface: 366.412  Negative charged surface: 200.579  Volume: 293.25
  Hydrophobic surface: 231.094  Hydrophilic surface: 335.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.