ACROSORGANICS-ZINC00152948

MMsINC code: MMs00004681

• Type: Neutral
• Formula: C₆H₄ClS-
• SMILES: Clc1cc([S-])ccc1
• InChI: InChI=1/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H/p-1

Potential Energy
Epot(MMFF94)=7.82324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.617 g/mol
• logS: -3.27095
• SlogP: 2.2458
• Reactive groups: 0

Topological Properties

• Globularity: 2.95412e-08
• Sterimol/B1: 2.34782
• Sterimol/B2: 2.34818
• Sterimol/B3: 2.56884
• Sterimol/B4: 5.36089
• Sterimol/L: 9.84342

Surface and Volume Properties

• Accessible surface: 298.981
• Positive charged surface: 82.7799
• Negative charged surface: 216.201
• Volume: 125.75
• Hydrophobic surface: 227.009
• Hydrophilic surface: 71.972

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