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PUBCHEM-ZINC06203091

 MMsINC code: MMs03610670
Type: Neutral
Formula: C12H11N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc(C)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H11N3O3S/c1-7-5-9(3-4-10(7)15(17)18)11(16)14-12-13-6-8(2)19-12/h3-6H,1-2H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9804 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: 0.00745772  Sterimol/B1: 2.39163  Sterimol/B2: 2.47232  Sterimol/B3: 2.5035
  Sterimol/B4: 5.9236  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 481.322  Positive charged surface: 238.55  Negative charged surface: 242.772  Volume: 239.125
  Hydrophobic surface: 346.585  Hydrophilic surface: 134.737
 
 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.