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ENAMINE-ZINC03278016

 MMsINC code: MMs01346329
Type: Neutral
Formula: C13H12N2O4S
SMILES:   s1c(cc(N)c1C(OCC)=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.80678  SlogP: 3.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00652673  Sterimol/B1: 2.37468  Sterimol/B2: 2.3758  Sterimol/B3: 3.31754
  Sterimol/B4: 7.55046  Sterimol/L: 15.4993 
 
 Surface and Volume Properties
  Accessible surface: 509.735  Positive charged surface: 254.312  Negative charged surface: 255.423  Volume: 253
  Hydrophobic surface: 319.166  Hydrophilic surface: 190.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.