KEYORGANICS-ZINC02573191

MMsINC code: MMs02110943

• Type: Neutral
• Formula: C₆H₆ClNOS
• SMILES: Clc1ccsc1C(=O)CN
• InChI: InChI=1/C6H6ClNOS/c7-4-1-2-10-6(4)5(9)3-8/h1-2H,3,8H2

Potential Energy
Epot(MMFF94)=36.3749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.639 g/mol
• logS: -1.92211
• SlogP: 1.5429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0211154
• Sterimol/B1: 2.29173
• Sterimol/B2: 2.45695
• Sterimol/B3: 4.01394
• Sterimol/B4: 4.44814
• Sterimol/L: 10.5398

Surface and Volume Properties

• Accessible surface: 332.294
• Positive charged surface: 149.355
• Negative charged surface: 182.939
• Volume: 144.25
• Hydrophobic surface: 237.412
• Hydrophilic surface: 94.882

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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