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CHEMBLOCK-ZINC00032991

 MMsINC code: MMs00486045
Type: Ionized
Formula: C11H11N2O4S-
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])c(cc1)C)C(=O)[O-]
InChI:   InChI=1/C11H12N2O4S/c1-6-2-3-7(4-9(6)13(16)17)10-12-8(5-18-10)11(14)15/h2-4,8,10,12H,5H2,1H3,(H,14,15)/p-1/t8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -3.35382  SlogP: 0.45222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750233  Sterimol/B1: 3.38876  Sterimol/B2: 4.10035  Sterimol/B3: 4.35662
  Sterimol/B4: 4.80648  Sterimol/L: 13.7493 
 
 Surface and Volume Properties
  Accessible surface: 449.14  Positive charged surface: 194.597  Negative charged surface: 254.543  Volume: 225
  Hydrophobic surface: 237.709  Hydrophilic surface: 211.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00486044
CHEMBLOCK-ZINC00032991