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ENAMINE-ZINC05071632

 MMsINC code: MMs01582936
Type: Neutral
Formula: C12H13NO4S
SMILES:   S(C(C(=O)CC)C(=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13NO4S/c1-3-10(15)12(8(2)14)18-11-7-5-4-6-9(11)13(16)17/h4-7,12H,3H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -4.0757  SlogP: 2.6236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129046  Sterimol/B1: 2.78622  Sterimol/B2: 4.31968  Sterimol/B3: 4.79675
  Sterimol/B4: 5.03856  Sterimol/L: 13.7162 
 
 Surface and Volume Properties
  Accessible surface: 459.915  Positive charged surface: 227.617  Negative charged surface: 232.298  Volume: 235.875
  Hydrophobic surface: 301.638  Hydrophilic surface: 158.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01582939
ENAMINE-ZINC05071632


MMs01582940
ENAMINE-ZINC05071632


MMs01582937
ENAMINE-ZINC05071632


MMs01582938
ENAMINE-ZINC05071632