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ASINEX-ZINC00848277

 MMsINC code: MMs00191114
Type: Neutral
Formula: C17H12BrN3O3S
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12BrN3O3S/c18-13-6-4-11(5-7-13)8-15-10-19-17(25-15)20-16(22)12-2-1-3-14(9-12)21(23)24/h1-7,9-10H,8H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7055 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: 0.0610894  Sterimol/B1: 2.53144  Sterimol/B2: 4.01578  Sterimol/B3: 5.46558
  Sterimol/B4: 6.25031  Sterimol/L: 19.2095 
 
 Surface and Volume Properties
  Accessible surface: 613.662  Positive charged surface: 250.084  Negative charged surface: 363.578  Volume: 326.25
  Hydrophobic surface: 470.477  Hydrophilic surface: 143.185
 
 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.