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ALFAAESAR-ZINC00127107

 MMsINC code: MMs00019718
Type: Neutral
Formula: C7H7BrN2S
SMILES:   Brc1ccccc1NC(=S)N
InChI:   InChI=1/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.117 g/mol  logS: -3.65964  SlogP: 2.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390254  Sterimol/B1: 2.22406  Sterimol/B2: 2.53368  Sterimol/B3: 3.84881
  Sterimol/B4: 6.54465  Sterimol/L: 10.7901 
 
 Surface and Volume Properties
  Accessible surface: 363.399  Positive charged surface: 152.819  Negative charged surface: 210.58  Volume: 171.25
  Hydrophobic surface: 223.996  Hydrophilic surface: 139.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.