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PUBCHEM-ZINC00527957

 MMsINC code: MMs02699929
Type: Neutral
Formula: C12H13N3O4S
SMILES:   S(=O)(=O)(n1cc(nc1)C)c1ccc([N+](=O)[O-])c(C)c1C
InChI:   InChI=1/C12H13N3O4S/c1-8-6-14(7-13-8)20(18,19)12-5-4-11(15(16)17)9(2)10(12)3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -3.35462  SlogP: 1.95356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125137  Sterimol/B1: 2.83557  Sterimol/B2: 2.92485  Sterimol/B3: 5.24394
  Sterimol/B4: 6.16116  Sterimol/L: 13.7331 
 
 Surface and Volume Properties
  Accessible surface: 465.974  Positive charged surface: 223.884  Negative charged surface: 242.09  Volume: 246.625
  Hydrophobic surface: 312.337  Hydrophilic surface: 153.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.