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PUBCHEM-ZINC05050385

 MMsINC code: MMs03193768
Type: Neutral
Formula: C17H15N3O5S
SMILES:   S1(=O)(=O)CC2N(c3cc([N+](=O)[O-])ccc3)C(=O)N(C2C1)c1ccccc1
InChI:   InChI=1/C17H15N3O5S/c21-17-18(12-5-2-1-3-6-12)15-10-26(24,25)11-16(15)19(17)13-7-4-8-14(9-13)20(22)23/h1-9,15-16H,10-11H2/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.389 g/mol  logS: -4.23915  SlogP: 2.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058132  Sterimol/B1: 3.21501  Sterimol/B2: 3.62381  Sterimol/B3: 4.19395
  Sterimol/B4: 7.63585  Sterimol/L: 14.8591 
 
 Surface and Volume Properties
  Accessible surface: 545.351  Positive charged surface: 245.2  Negative charged surface: 300.151  Volume: 309
  Hydrophobic surface: 376.963  Hydrophilic surface: 168.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.