PUBCHEM-ZINC05113729

MMsINC code: MMs03201888

• Type: Neutral
• Formula: C₂H₆ClNO₃S
• SMILES: ClNCCS(O)(=O)=O
• InChI: InChI=1/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-11.7466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.593 g/mol
• logS: -0.07366
• SlogP: -0.9481
• Reactive groups: 0

Topological Properties

• Globularity: 0.111996
• Sterimol/B1: 2.74619
• Sterimol/B2: 2.74966
• Sterimol/B3: 3.23814
• Sterimol/B4: 3.27425
• Sterimol/L: 10.6913

Surface and Volume Properties

• Accessible surface: 300.572
• Positive charged surface: 119.909
• Negative charged surface: 180.663
• Volume: 110
• Hydrophobic surface: 148.434
• Hydrophilic surface: 152.138

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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