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NCID-ZINC04900131

 MMsINC code: MMs02414737
Type: Neutral
Formula: C12H15N3O7S
SMILES:   S(=O)(=O)(NC(CN(N=O)CC(O)=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H15N3O7S/c1-8-2-4-9(5-3-8)23(21,22)13-10(12(18)19)6-15(14-20)7-11(16)17/h2-5,10,13H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.332 g/mol  logS: -1.88875  SlogP: -0.20548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937795  Sterimol/B1: 3.08232  Sterimol/B2: 4.44147  Sterimol/B3: 4.53555
  Sterimol/B4: 4.85221  Sterimol/L: 15.9715 
 
 Surface and Volume Properties
  Accessible surface: 529.836  Positive charged surface: 266.167  Negative charged surface: 263.669  Volume: 281.625
  Hydrophobic surface: 303.366  Hydrophilic surface: 226.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02414738
NCID-ZINC04900131