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PUBCHEM-ZINC00998111

 MMsINC code: MMs02752808
Type: Neutral
Formula: C12H12N2O5S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C12H12N2O5S/c1-7(15)13-10(12(16)17)6-20-11(13)8-4-2-3-5-9(8)14(18)19/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.303 g/mol  logS: -3.2399  SlogP: 1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139816  Sterimol/B1: 2.09388  Sterimol/B2: 2.63165  Sterimol/B3: 4.6037
  Sterimol/B4: 6.36274  Sterimol/L: 12.2258 
 
 Surface and Volume Properties
  Accessible surface: 449.444  Positive charged surface: 225.294  Negative charged surface: 224.149  Volume: 239.125
  Hydrophobic surface: 255.303  Hydrophilic surface: 194.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02752809
PUBCHEM-ZINC00998111