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IFLAB-ZINC01916913

 MMsINC code: MMs01988127
Type: Ionized
Formula: C16H15N2O5S2-
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)/p-1/b13-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -5.7717  SlogP: 2.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359941  Sterimol/B1: 3.66504  Sterimol/B2: 3.8405  Sterimol/B3: 4.95894
  Sterimol/B4: 6.24559  Sterimol/L: 19.8596 
 
 Surface and Volume Properties
  Accessible surface: 620.254  Positive charged surface: 281.321  Negative charged surface: 338.933  Volume: 324.5
  Hydrophobic surface: 318.563  Hydrophilic surface: 301.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01988126
IFLAB-ZINC01916913