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NCID-ZINC01624324

 MMsINC code: MMs02271378
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccccc1
InChI:   InChI=1/C14H11NO4S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-20-12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=73.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -4.93381  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062206  Sterimol/B1: 3.44405  Sterimol/B2: 3.57609  Sterimol/B3: 4.16323
  Sterimol/B4: 5.36646  Sterimol/L: 16.3701 
 
 Surface and Volume Properties
  Accessible surface: 496.022  Positive charged surface: 227.157  Negative charged surface: 268.865  Volume: 250.5
  Hydrophobic surface: 306.547  Hydrophilic surface: 189.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02271379
NCID-ZINC01624324