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CHEMBRIDGE-ZINC00934431

 MMsINC code: MMs00645572
Type: Neutral
Formula: C17H12BrN3O3S
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(cn1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12BrN3O3S/c18-13-6-4-12(5-7-13)16(22)20-17-19-10-15(25-17)9-11-2-1-3-14(8-11)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)=82.1735 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: 0.0684615  Sterimol/B1: 2.44704  Sterimol/B2: 2.92974  Sterimol/B3: 5.2937
  Sterimol/B4: 6.44593  Sterimol/L: 19.2873 
 
 Surface and Volume Properties
  Accessible surface: 614.108  Positive charged surface: 251.445  Negative charged surface: 362.663  Volume: 326
  Hydrophobic surface: 467  Hydrophilic surface: 147.108
 
 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.