ACROSORGANICS-ZINC01555343

MMsINC code: MMs00009153

• Type: Tautomer
• Formula: C₇H₈S
• SMILES: Sc1ccc(cc1)C
• InChI: InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

Potential Energy
Epot(MMFF94)=19.5065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.207 g/mol
• logS: -2.87678
• SlogP: 2.28372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393755
• Sterimol/B1: 2.1523
• Sterimol/B2: 2.62447
• Sterimol/B3: 3.62307
• Sterimol/B4: 3.6252
• Sterimol/L: 10.1746

Surface and Volume Properties

• Accessible surface: 311.565
• Positive charged surface: 159.237
• Negative charged surface: 152.327
• Volume: 129.875
• Hydrophobic surface: 255.973
• Hydrophilic surface: 55.592

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