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IFLAB-ZINC01809305

 MMsINC code: MMs01987167
Type: Neutral
Formula: C15H14N2O5S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(CC(OCCC)=O)C1=S
InChI:   InChI=1/C15H14N2O5S2/c1-2-7-22-13(18)9-16-14(19)12(24-15(16)23)8-10-3-5-11(6-4-10)17(20)21/h3-6,8H,2,7,9H2,1H3/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.418 g/mol  logS: -5.96533  SlogP: 2.7492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355864  Sterimol/B1: 2.49283  Sterimol/B2: 3.15121  Sterimol/B3: 4.72038
  Sterimol/B4: 6.64554  Sterimol/L: 20.2919 
 
 Surface and Volume Properties
  Accessible surface: 602.659  Positive charged surface: 280.205  Negative charged surface: 322.454  Volume: 310
  Hydrophobic surface: 329.556  Hydrophilic surface: 273.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.