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MAYBRIDGE-ZINC04343035

 MMsINC code: MMs02169300
Type: Ionized
Formula: C12H13N2O4S-
SMILES:   S1C(C)(C)C(NC1c1cc([N+](=O)[O-])ccc1)C(=O)[O-]
InChI:   InChI=1/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-4-3-5-8(6-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/p-1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1156 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: 0.11896  Sterimol/B1: 3.27702  Sterimol/B2: 3.32469  Sterimol/B3: 4.81573
  Sterimol/B4: 5.95964  Sterimol/L: 12.7064 
 
 Surface and Volume Properties
  Accessible surface: 457.066  Positive charged surface: 195.351  Negative charged surface: 261.715  Volume: 243
  Hydrophobic surface: 231.282  Hydrophilic surface: 225.784
 
 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:


MMs02169299
MAYBRIDGE-ZINC04343035