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MAYBRIDGE-ZINC00134506

 MMsINC code: MMs02137994
Type: Ionized
Formula: C12H13N2O4S-
SMILES:   S1C(C)(C)C(NC1c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChI:   InChI=1/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-3-5-8(6-4-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/p-1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -3.84777  SlogP: 0.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124381  Sterimol/B1: 2.51226  Sterimol/B2: 3.66099  Sterimol/B3: 4.00942
  Sterimol/B4: 6.25611  Sterimol/L: 14.186 
 
 Surface and Volume Properties
  Accessible surface: 466.237  Positive charged surface: 207.785  Negative charged surface: 258.452  Volume: 245.375
  Hydrophobic surface: 234.979  Hydrophilic surface: 231.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02137993
MAYBRIDGE-ZINC00134506