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PUBCHEM-ZINC04668724

 MMsINC code: MMs03150714
Type: Ionized
Formula: C12H13N2O6S-
SMILES:   s1c(C2(CCCCC2)CC(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c15-10(16)7-12(4-2-1-3-5-12)11-8(13(17)18)6-9(21-11)14(19)20/h6H,1-5,7H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.31 g/mol  logS: -5.10367  SlogP: 1.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233857  Sterimol/B1: 3.46881  Sterimol/B2: 4.57324  Sterimol/B3: 5.25376
  Sterimol/B4: 5.4557  Sterimol/L: 13.2274 
 
 Surface and Volume Properties
  Accessible surface: 459.886  Positive charged surface: 199.652  Negative charged surface: 260.234  Volume: 252.625
  Hydrophobic surface: 242.964  Hydrophilic surface: 216.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03150713
PUBCHEM-ZINC04668724