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NCID-ZINC01564873

 MMsINC code: MMs02226482
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-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5856 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: 0.0846762  Sterimol/B1: 2.5502  Sterimol/B2: 3.34336  Sterimol/B3: 3.60313
  Sterimol/B4: 9.2814  Sterimol/L: 12.9129 
 
 Surface and Volume Properties
  Accessible surface: 508.438  Positive charged surface: 263.673  Negative charged surface: 244.765  Volume: 282.875
  Hydrophobic surface: 373.306  Hydrophilic surface: 135.132
 
 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


MMs02226483
NCID-ZINC01564873