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NCID-ZINC01733311

 MMsINC code: MMs02355819
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S(N(Cc1ccccc1)CC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O4S/c18-15(19)11-16(10-12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)17(20)21/h1-9H,10-11H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -4.73312  SlogP: 3.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109776  Sterimol/B1: 2.15809  Sterimol/B2: 4.84503  Sterimol/B3: 5.09831
  Sterimol/B4: 6.27104  Sterimol/L: 14.0854 
 
 Surface and Volume Properties
  Accessible surface: 514.719  Positive charged surface: 249.315  Negative charged surface: 265.404  Volume: 280.5
  Hydrophobic surface: 375.643  Hydrophilic surface: 139.076
 
 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


MMs02355820
NCID-ZINC01733311