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BACHEM-ZINC01564872

 MMsINC code: MMs00482182
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S(NC(Cc1ccccc1)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O4S/c18-15(19)12(10-11-6-2-1-3-7-11)16-22-14-9-5-4-8-13(14)17(20)21/h1-9,12,16H,10H2,(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=93.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -4.71901  SlogP: 2.88737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070832  Sterimol/B1: 2.50975  Sterimol/B2: 3.37189  Sterimol/B3: 3.46767
  Sterimol/B4: 9.1103  Sterimol/L: 13.1551 
 
 Surface and Volume Properties
  Accessible surface: 521.248  Positive charged surface: 263.371  Negative charged surface: 257.877  Volume: 281
  Hydrophobic surface: 377.672  Hydrophilic surface: 143.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00482183
BACHEM-ZINC01564872