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ENAMINE-ZINC04275721

 MMsINC code: MMs01537869
Type: Neutral
Formula: C12H9N3O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9N3O4S/c13-10(16)9-4-5-20-12(9)14-11(17)7-2-1-3-8(6-7)15(18)19/h1-6H,(H2,13,16)(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.287 g/mol  logS: -4.36223  SlogP: 2.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.19806e-07  Sterimol/B1: 2.17818  Sterimol/B2: 2.19182  Sterimol/B3: 2.56357
  Sterimol/B4: 6.50005  Sterimol/L: 15.0636 
 
 Surface and Volume Properties
  Accessible surface: 474.151  Positive charged surface: 196.079  Negative charged surface: 278.072  Volume: 238
  Hydrophobic surface: 265.565  Hydrophilic surface: 208.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.