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PUBCHEM-ZINC05515082

 MMsINC code: MMs03294410
Type: Neutral
Formula: C12H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)Cc1ccccc1OC
InChI:   InChI=1/C12H11N3O4S/c1-19-9-5-3-2-4-8(9)6-10(16)14-12-13-7-11(20-12)15(17)18/h2-5,7H,6H2,1H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -4.03958  SlogP: 2.24107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10379  Sterimol/B1: 2.34523  Sterimol/B2: 3.40518  Sterimol/B3: 4.01764
  Sterimol/B4: 7.16695  Sterimol/L: 15.6119 
 
 Surface and Volume Properties
  Accessible surface: 508.92  Positive charged surface: 290.304  Negative charged surface: 218.616  Volume: 247.25
  Hydrophobic surface: 359.121  Hydrophilic surface: 149.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.