NCID-ZINC01575675

MMsINC code: MMs02234414

• Type: Tautomer
• Formula: C₇H₇ClS
• SMILES: Clc1cc(S)c(cc1)C
• InChI: InChI=1/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3

Potential Energy
Epot(MMFF94)=22.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.652 g/mol
• logS: -3.29762
• SlogP: 2.93712
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477669
• Sterimol/B1: 2.4581
• Sterimol/B2: 2.50094
• Sterimol/B3: 3.23351
• Sterimol/B4: 5.10935
• Sterimol/L: 9.93584

Surface and Volume Properties

• Accessible surface: 326.88
• Positive charged surface: 136.195
• Negative charged surface: 190.684
• Volume: 143.25
• Hydrophobic surface: 282.261
• Hydrophilic surface: 44.619

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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