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ENAMINE-ZINC02645765

 MMsINC code: MMs01272022
Type: Neutral
Formula: C12H11N3O3S
SMILES:   s1c(cnc1NC(=O)c1cccc([N+](=O)[O-])c1C)C
InChI:   InChI=1/C12H11N3O3S/c1-7-6-13-12(19-7)14-11(16)9-4-3-5-10(8(9)2)15(17)18/h3-6H,1-2H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -4.09033  SlogP: 2.92044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752683  Sterimol/B1: 2.51526  Sterimol/B2: 2.52177  Sterimol/B3: 4.16078
  Sterimol/B4: 4.64655  Sterimol/L: 16.0493 
 
 Surface and Volume Properties
  Accessible surface: 474.211  Positive charged surface: 243.493  Negative charged surface: 230.717  Volume: 237.125
  Hydrophobic surface: 351.857  Hydrophilic surface: 122.354
 
 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.