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ENAMINE-ZINC03557928

 MMsINC code: MMs01507538
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1cccc1CNC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O
InChI:   InChI=1/C14H12N2O5S/c1-21-14(18)10-5-9(6-11(7-10)16(19)20)13(17)15-8-12-3-2-4-22-12/h2-7H,8H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.27754  SlogP: 2.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237625  Sterimol/B1: 3.28752  Sterimol/B2: 3.67111  Sterimol/B3: 3.9172
  Sterimol/B4: 6.3657  Sterimol/L: 17.5857 
 
 Surface and Volume Properties
  Accessible surface: 551.162  Positive charged surface: 274.647  Negative charged surface: 276.515  Volume: 272
  Hydrophobic surface: 379.574  Hydrophilic surface: 171.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.