ALFAAESAR-ZINC05218686

MMsINC code: MMs00025283

• Type: Neutral
• Formula: C₇H₆ClS-
• SMILES: Clc1cccc(C)c1[S-]
• InChI: InChI=1/C7H7ClS/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3/p-1

Potential Energy
Epot(MMFF94)=29.3481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.644 g/mol
• logS: -3.43142
• SlogP: 2.55422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292457
• Sterimol/B1: 2.38222
• Sterimol/B2: 2.3836
• Sterimol/B3: 3.82647
• Sterimol/B4: 5.14896
• Sterimol/L: 8.84887

Surface and Volume Properties

• Accessible surface: 320.25
• Positive charged surface: 115.846
• Negative charged surface: 204.404
• Volume: 146.5
• Hydrophobic surface: 262.861
• Hydrophilic surface: 57.389

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