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ENAMINE-ZINC02024388

 MMsINC code: MMs01247575
Type: Neutral
Formula: C12H8N2O6S
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(CC(O)=O)C1=O
InChI:   InChI=1/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.27 g/mol  logS: -3.77074  SlogP: 1.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930569  Sterimol/B1: 2.24008  Sterimol/B2: 4.51426  Sterimol/B3: 4.58494
  Sterimol/B4: 4.88618  Sterimol/L: 13.6958 
 
 Surface and Volume Properties
  Accessible surface: 480.862  Positive charged surface: 200.447  Negative charged surface: 280.415  Volume: 238.875
  Hydrophobic surface: 193.347  Hydrophilic surface: 287.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01247576
ENAMINE-ZINC02024388