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PUBCHEM-ZINC06467834

 MMsINC code: MMs03749527
Type: Neutral
Formula: C12H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)C(Oc1ccccc1)C
InChI:   InChI=1/C12H11N3O4S/c1-8(19-9-5-3-2-4-6-9)11(16)14-12-13-7-10(20-12)15(17)18/h2-8H,1H3,(H,13,14,16)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -4.33176  SlogP: 2.4573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359443  Sterimol/B1: 2.31173  Sterimol/B2: 2.45438  Sterimol/B3: 4.31658
  Sterimol/B4: 5.50888  Sterimol/L: 17.3411 
 
 Surface and Volume Properties
  Accessible surface: 501.535  Positive charged surface: 245.225  Negative charged surface: 256.31  Volume: 245.625
  Hydrophobic surface: 328.876  Hydrophilic surface: 172.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.