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PUBCHEM-ZINC05394984

 MMsINC code: MMs03257184
Type: Neutral
Formula: C14H13N3O4S
SMILES:   S(C(C[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1)c1ccccc1N
InChI:   InChI=1/C14H13N3O4S/c15-12-6-1-2-7-13(12)22-14(9-16(18)19)10-4-3-5-11(8-10)17(20)21/h1-8,14H,9,15H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -5.446  SlogP: 3.3826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.286667  Sterimol/B1: 3.25075  Sterimol/B2: 3.3785  Sterimol/B3: 5.19049
  Sterimol/B4: 8.47501  Sterimol/L: 11.6897 
 
 Surface and Volume Properties
  Accessible surface: 507.772  Positive charged surface: 228.347  Negative charged surface: 279.425  Volume: 270.75
  Hydrophobic surface: 288.266  Hydrophilic surface: 219.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.