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PUBCHEM-ZINC05394861

 MMsINC code: MMs03257103
Type: Neutral
Formula: C10H9N3O3S2
SMILES:   S1CC(=O)N(CNc2ccc([N+](=O)[O-])cc2)C1=S
InChI:   InChI=1/C10H9N3O3S2/c14-9-5-18-10(17)12(9)6-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.332 g/mol  logS: -4.58092  SlogP: 1.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116102  Sterimol/B1: 3.11802  Sterimol/B2: 3.30691  Sterimol/B3: 3.89569
  Sterimol/B4: 5.51766  Sterimol/L: 13.5854 
 
 Surface and Volume Properties
  Accessible surface: 449.289  Positive charged surface: 186.063  Negative charged surface: 263.226  Volume: 228.625
  Hydrophobic surface: 201.147  Hydrophilic surface: 248.142
 
 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.