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NCID-ZINC05430521

 MMsINC code: MMs02460702
Type: Neutral
Formula: C16H16N2O8S2
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(C2OC(CO)C(O)C(O)C2O)C
1=S
InChI:   InChI=1/C16H16N2O8S2/c19-6-9-11(20)12(21)13(22)15(26-9)17-14(23)10(28-16(17)27)5-7-1-3-8(4-2-7)18(24)25/h1-5,9,11-13,15,19-22H,6H2/b10-5-/t9-,11+,12+,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=134.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.442 g/mol  logS: -4.39023  SlogP: -0.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884809  Sterimol/B1: 2.47116  Sterimol/B2: 4.41358  Sterimol/B3: 6.01796
  Sterimol/B4: 7.62918  Sterimol/L: 17.7901 
 
 Surface and Volume Properties
  Accessible surface: 620.468  Positive charged surface: 310.095  Negative charged surface: 310.373  Volume: 339.25
  Hydrophobic surface: 253.016  Hydrophilic surface: 367.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02460703
NCID-ZINC05430521