ACROSORGANICS-ZINC01555343

MMsINC code: MMs00009152

• Type: Neutral
• Formula: C₇H₇S-
• SMILES: [S-]c1ccc(cc1)C
• InChI: InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/p-1

Potential Energy
Epot(MMFF94)=12.2892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.199 g/mol
• logS: -3.01058
• SlogP: 1.90082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0279792
• Sterimol/B1: 2.34729
• Sterimol/B2: 2.52072
• Sterimol/B3: 3.6416
• Sterimol/B4: 3.64213
• Sterimol/L: 10.4188

Surface and Volume Properties

• Accessible surface: 301.571
• Positive charged surface: 130.977
• Negative charged surface: 170.594
• Volume: 129.125
• Hydrophobic surface: 228.619
• Hydrophilic surface: 72.952

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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