CHEMBRIDGE-ZINC00317513

MMsINC code: MMs00607945

• Type: Tautomer
• Formula: C₈H₇BrN₂S
• SMILES: Brc1cc2[nH]c(SC)nc2cc1
• InChI: InChI=1/C8H7BrN2S/c1-12-8-10-6-3-2-5(9)4-7(6)11-8/h2-4H,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=13.7125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 243.128 g/mol
• logS: -4.51811
• SlogP: 3.0473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0108788
• Sterimol/B1: 2.37494
• Sterimol/B2: 2.37517
• Sterimol/B3: 3.65883
• Sterimol/B4: 4.27171
• Sterimol/L: 13.5644

Surface and Volume Properties

• Accessible surface: 390.84
• Positive charged surface: 162.673
• Negative charged surface: 228.167
• Volume: 184
• Hydrophobic surface: 295.145
• Hydrophilic surface: 95.695

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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