ACROSORGANICS-ZINC01574314

MMsINC code: MMs00009315

• Type: Neutral
• Formula: C₇H₇S-
• SMILES: [S-]c1cc(ccc1)C
• InChI: InChI=1/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3/p-1

Potential Energy
Epot(MMFF94)=12.3607 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: 0.0297118
• Sterimol/B1: 2.34651
• Sterimol/B2: 2.5206
• Sterimol/B3: 3.97553
• Sterimol/B4: 4.72019
• Sterimol/L: 9.03783

Surface and Volume Properties

• Accessible surface: 300.999
• Positive charged surface: 130.085
• Negative charged surface: 170.914
• Volume: 128.875
• Hydrophobic surface: 229.303
• Hydrophilic surface: 71.696

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