ACROSORGANICS-ZINC01574314

MMsINC code: MMs00009316

• Type: Tautomer
• Formula: C₇H₈S
• SMILES: Sc1cc(ccc1)C
• InChI: InChI=1/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

Potential Energy
Epot(MMFF94)=19.4558 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: 0.0445128
• Sterimol/B1: 2.14574
• Sterimol/B2: 2.6185
• Sterimol/B3: 3.20612
• Sterimol/B4: 4.89459
• Sterimol/L: 9.38859

Surface and Volume Properties

• Accessible surface: 309.547
• Positive charged surface: 159.538
• Negative charged surface: 150.008
• Volume: 129.125
• Hydrophobic surface: 255.761
• Hydrophilic surface: 53.786

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