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ASINEX-ZINC00347028

 MMsINC code: MMs00121929
Type: Neutral
Formula: C9H12N2O5S
SMILES:   S(=O)(=O)(NCC(O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O5S/c1-7(12)6-10-17(15,16)9-4-2-8(3-5-9)11(13)14/h2-5,7,10,12H,6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -2.13776  SlogP: 0.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131859  Sterimol/B1: 2.75761  Sterimol/B2: 3.54037  Sterimol/B3: 4.15391
  Sterimol/B4: 6.54749  Sterimol/L: 13.5349 
 
 Surface and Volume Properties
  Accessible surface: 441.611  Positive charged surface: 207.542  Negative charged surface: 234.069  Volume: 213
  Hydrophobic surface: 214.725  Hydrophilic surface: 226.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.