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ENAMINE-ZINC04271908

 MMsINC code: MMs01537750
Type: Ionized
Formula: C17H12N3O6S-
SMILES:   S1C(Nc2ccccc2C(=O)[O-])C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C17H13N3O6S/c21-15-14(18-13-4-2-1-3-12(13)16(22)23)27-17(24)19(15)9-10-5-7-11(8-6-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.364 g/mol  logS: -5.50062  SlogP: 1.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800702  Sterimol/B1: 3.30233  Sterimol/B2: 3.96891  Sterimol/B3: 4.89301
  Sterimol/B4: 5.80478  Sterimol/L: 17.569 
 
 Surface and Volume Properties
  Accessible surface: 587.169  Positive charged surface: 235.685  Negative charged surface: 351.484  Volume: 318.5
  Hydrophobic surface: 313.33  Hydrophilic surface: 273.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01537749
ENAMINE-ZINC04271908