PUBCHEM-ZINC06118956

MMsINC code: MMs03547946

• Type: Neutral
• Formula: C₈H₆S
• SMILES: s1cc2c(cccc2)c1
• InChI: InChI=1/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H

Potential Energy
Epot(MMFF94)=36.2372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.202 g/mol
• logS: -2.91651
• SlogP: 2.9013
• Reactive groups: 0

Topological Properties

• Globularity: 2.35377e-07
• Sterimol/B1: 2.18392
• Sterimol/B2: 2.18608
• Sterimol/B3: 3.27407
• Sterimol/B4: 4.67146
• Sterimol/L: 9.45825

Surface and Volume Properties

• Accessible surface: 301.801
• Positive charged surface: 123.244
• Negative charged surface: 167.736
• Volume: 130.125
• Hydrophobic surface: 301.801
• Hydrophilic surface: 0

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