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ENAMINE-ZINC03300246

 MMsINC code: MMs01358165
Type: Ionized
Formula: C13H9N2O6S2-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C13H10N2O6S2/c16-9-2-1-7(5-8(9)15(20)21)6-10-12(19)14(13(22)23-10)4-3-11(17)18/h1-2,5-6,16H,3-4H2,(H,17,18)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -4.80444  SlogP: 0.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829993  Sterimol/B1: 2.86069  Sterimol/B2: 3.61615  Sterimol/B3: 4.24199
  Sterimol/B4: 6.47364  Sterimol/L: 13.6854 
 
 Surface and Volume Properties
  Accessible surface: 531.452  Positive charged surface: 198.255  Negative charged surface: 333.197  Volume: 275.375
  Hydrophobic surface: 191.202  Hydrophilic surface: 340.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01358164
ENAMINE-ZINC03300246