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ENAMINE-ZINC02024388

 MMsINC code: MMs01247576
Type: Ionized
Formula: C12H7N2O6S-
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)/p-1/b9-5+

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Potential Energy
Epot(MMFF94)=42.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -4.03119  SlogP: 0.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121619  Sterimol/B1: 2.60745  Sterimol/B2: 3.74085  Sterimol/B3: 4.83766
  Sterimol/B4: 6.12245  Sterimol/L: 13.6717 
 
 Surface and Volume Properties
  Accessible surface: 481.058  Positive charged surface: 182.192  Negative charged surface: 298.865  Volume: 240.375
  Hydrophobic surface: 202.355  Hydrophilic surface: 278.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01247575
ENAMINE-ZINC02024388