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ASINEX-ZINC00848273

 MMsINC code: MMs00191110
Type: Neutral
Formula: C17H12BrN3O3S
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H12BrN3O3S/c18-12-7-5-11(6-8-12)9-13-10-19-17(25-13)20-16(22)14-3-1-2-4-15(14)21(23)24/h1-8,10H,9H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.271 g/mol  logS: -6.66271  SlogP: 4.65687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472797  Sterimol/B1: 2.68625  Sterimol/B2: 3.7949  Sterimol/B3: 3.99016
  Sterimol/B4: 6.76843  Sterimol/L: 18.1886 
 
 Surface and Volume Properties
  Accessible surface: 609.058  Positive charged surface: 263.066  Negative charged surface: 345.991  Volume: 327.25
  Hydrophobic surface: 488.129  Hydrophilic surface: 120.929
 
 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.