OAKWOOD-ZINC04269985

MMsINC code: MMs02550776

• Type: Neutral
• Formula: C₁₂H₉S-
• SMILES: [S-]c1ccccc1-c1ccccc1
• InChI: InChI=1/C12H10S/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H/p-1

Potential Energy
Epot(MMFF94)=44.2518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.27 g/mol
• logS: -4.96304
• SlogP: 3.2594
• Reactive groups: 0

Topological Properties

• Globularity: 0.133464
• Sterimol/B1: 3.14699
• Sterimol/B2: 3.40698
• Sterimol/B3: 3.80133
• Sterimol/B4: 4.91825
• Sterimol/L: 12.2468

Surface and Volume Properties

• Accessible surface: 392.195
• Positive charged surface: 182.937
• Negative charged surface: 208.984
• Volume: 190.875
• Hydrophobic surface: 330.332
• Hydrophilic surface: 61.863

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