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MAYBRIDGE-ZINC00106277

 MMsINC code: MMs02132577
Type: Neutral
Formula: C14H9N3O4S
SMILES:   s1cc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)-c1ocnc1
InChI:   InChI=1/C14H9N3O4S/c18-14(10-5-13(17(19)20)22-7-10)16-11-3-1-9(2-4-11)12-6-15-8-21-12/h1-8H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.309 g/mol  logS: -5.31982  SlogP: 3.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00959675  Sterimol/B1: 2.35081  Sterimol/B2: 2.93176  Sterimol/B3: 2.99386
  Sterimol/B4: 5.04041  Sterimol/L: 18.3709 
 
 Surface and Volume Properties
  Accessible surface: 519.941  Positive charged surface: 238.951  Negative charged surface: 280.99  Volume: 262
  Hydrophobic surface: 326.918  Hydrophilic surface: 193.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.