PUBCHEM-ZINC05113726

MMsINC code: MMs03201884

• Type: Neutral
• Formula: C₂H₅Cl₂NO₃S
• SMILES: ClN(Cl)CCS(O)(=O)=O
• InChI: InChI=1/C2H5Cl2NO3S/c3-5(4)1-2-9(6,7)8/h1-2H2,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-11.1687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.038 g/mol
• logS: -0.84487
• SlogP: -0.0819
• Reactive groups: 0

Topological Properties

• Globularity: 0.119465
• Sterimol/B1: 2.90125
• Sterimol/B2: 3.00191
• Sterimol/B3: 3.33219
• Sterimol/B4: 4.14431
• Sterimol/L: 10.6405

Surface and Volume Properties

• Accessible surface: 321.98
• Positive charged surface: 90.829
• Negative charged surface: 231.151
• Volume: 127
• Hydrophobic surface: 197.724
• Hydrophilic surface: 124.256

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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