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NCID-ZINC04641480

 MMsINC code: MMs02392369
Type: Ionized
Formula: C14H10NO5S-
SMILES:   S(=O)(Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccccc1
InChI:   InChI=1/C14H11NO5S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-21(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)/p-1/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -4.46303  SlogP: 1.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233116  Sterimol/B1: 2.50559  Sterimol/B2: 3.49278  Sterimol/B3: 4.30997
  Sterimol/B4: 4.54622  Sterimol/L: 15.8307 
 
 Surface and Volume Properties
  Accessible surface: 494.143  Positive charged surface: 204.892  Negative charged surface: 289.252  Volume: 258.625
  Hydrophobic surface: 297.668  Hydrophilic surface: 196.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02392368
NCID-ZINC04641480