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IFLAB-ZINC01916913

 MMsINC code: MMs01988126
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   S1\C(=C/c2ccccc2[N+](=O)[O-])\C(=O)N(CCCCCC(O)=O)C1=S
InChI:   InChI=1/C16H16N2O5S2/c19-14(20)8-2-1-5-9-17-15(21)13(25-16(17)24)10-11-6-3-4-7-12(11)18(22)23/h3-4,6-7,10H,1-2,5,8-9H2,(H,19,20)/b13-10-

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Potential Energy
Epot(MMFF94)=72.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -5.51125  SlogP: 3.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327622  Sterimol/B1: 3.00069  Sterimol/B2: 4.11104  Sterimol/B3: 4.36513
  Sterimol/B4: 6.72496  Sterimol/L: 19.613 
 
 Surface and Volume Properties
  Accessible surface: 606.61  Positive charged surface: 292.28  Negative charged surface: 314.33  Volume: 323.25
  Hydrophobic surface: 309.524  Hydrophilic surface: 297.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01988127
IFLAB-ZINC01916913