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ENAMINE-ZINC00068024

 MMsINC code: MMs01222894
Type: Neutral
Formula: C11H9N3O3S
SMILES:   s1ccnc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O3S/c15-10(13-11-12-5-6-18-11)7-8-3-1-2-4-9(8)14(16)17/h1-6H,7H2,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -3.67794  SlogP: 2.23247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118494  Sterimol/B1: 2.47226  Sterimol/B2: 3.63043  Sterimol/B3: 3.88259
  Sterimol/B4: 6.67031  Sterimol/L: 14.1714 
 
 Surface and Volume Properties
  Accessible surface: 449.551  Positive charged surface: 228.102  Negative charged surface: 221.45  Volume: 220.375
  Hydrophobic surface: 319.465  Hydrophilic surface: 130.086
 
 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.