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ASINEX-ZINC00101490

 MMsINC code: MMs00075020
Type: Neutral
Formula: C10H7BrN2OS
SMILES:   Brc1ccccc1C(=O)Nc1sccn1
InChI:   InChI=1/C10H7BrN2OS/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10/h1-6H,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.149 g/mol  logS: -3.91663  SlogP: 3.1579  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59888e-07  Sterimol/B1: 2.18049  Sterimol/B2: 2.18951  Sterimol/B3: 2.50756
  Sterimol/B4: 6.59576  Sterimol/L: 13.6724 
 
 Surface and Volume Properties
  Accessible surface: 424.815  Positive charged surface: 189.174  Negative charged surface: 235.641  Volume: 210
  Hydrophobic surface: 368.161  Hydrophilic surface: 56.654
 
 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.