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PUBCHEM-ZINC02697060

 MMsINC code: MMs02911209
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C20H19N3O4S/c24-19-18(28-20(21-19)22-11-5-1-2-6-12-22)13-14-9-10-17(27-14)15-7-3-4-8-16(15)23(25)26/h3-4,7-10,13H,1-2,5-6,11-12H2/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -6.97234  SlogP: 4.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635947  Sterimol/B1: 2.37805  Sterimol/B2: 3.27237  Sterimol/B3: 6.05523
  Sterimol/B4: 7.2526  Sterimol/L: 16.6511 
 
 Surface and Volume Properties
  Accessible surface: 623.537  Positive charged surface: 362.363  Negative charged surface: 261.174  Volume: 353.625
  Hydrophobic surface: 480.22  Hydrophilic surface: 143.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.