PUBCHEM-ZINC06599402

MMsINC code: MMs03814799

• Type: Neutral
• Formula: C₇H₇NOS
• SMILES: s1c2c(C3NC3C2O)cc1
• InChI: InChI=1/C7H7NOS/c9-6-5-4(8-5)3-1-2-10-7(3)6/h1-2,4-6,8-9H/t4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=52.9517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.205 g/mol
• logS: -1.00075
• SlogP: 0.999
• Reactive groups: 1

Topological Properties

• Globularity: 0.139724
• Sterimol/B1: 2.84819
• Sterimol/B2: 3.01005
• Sterimol/B3: 3.29026
• Sterimol/B4: 4.65938
• Sterimol/L: 9.37958

Surface and Volume Properties

• Accessible surface: 314.951
• Positive charged surface: 164.01
• Negative charged surface: 150.94
• Volume: 137.125
• Hydrophobic surface: 229.639
• Hydrophilic surface: 85.312

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1