OAKWOOD-ZINC04253168

MMsINC code: MMs02550016

• Type: Neutral
• Formula: C₇H₆ClS-
• SMILES: Clc1ccc([S-])cc1C
• InChI: InChI=1/C7H7ClS/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3/p-1

Potential Energy
Epot(MMFF94)=11.7312 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: 0.0292991
• Sterimol/B1: 2.37927
• Sterimol/B2: 2.3798
• Sterimol/B3: 4.5177
• Sterimol/B4: 4.96471
• Sterimol/L: 9.12215

Surface and Volume Properties

• Accessible surface: 328.254
• Positive charged surface: 111.059
• Negative charged surface: 217.196
• Volume: 144.125
• Hydrophobic surface: 254.511
• Hydrophilic surface: 73.743

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