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ASINEX-ZINC00291897

 MMsINC code: MMs00110923
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S(=O)(=O)(NC(CO)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O5S/c1-10(2,7-13)11-18(16,17)9-5-3-8(4-6-9)12(14)15/h3-6,11,13H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -2.46497  SlogP: 0.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19696  Sterimol/B1: 2.35211  Sterimol/B2: 3.70144  Sterimol/B3: 4.85215
  Sterimol/B4: 5.03118  Sterimol/L: 12.6785 
 
 Surface and Volume Properties
  Accessible surface: 439.178  Positive charged surface: 224.085  Negative charged surface: 215.093  Volume: 225.375
  Hydrophobic surface: 213.769  Hydrophilic surface: 225.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.