PUBCHEM-ZINC05113726

MMsINC code: MMs03201885

• Type: Ionized
• Formula: C₂H₄Cl₂NO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-2.44391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.03 g/mol
• logS: -0.91639
• SlogP: 0.1412
• Reactive groups: 0

Topological Properties

• Globularity: 0.166484
• Sterimol/B1: 2.92237
• Sterimol/B2: 2.98195
• Sterimol/B3: 3.367
• Sterimol/B4: 4.00528
• Sterimol/L: 10.1042

Surface and Volume Properties

• Accessible surface: 313.075
• Positive charged surface: 62.3585
• Negative charged surface: 250.716
• Volume: 124.125
• Hydrophobic surface: 197.857
• Hydrophilic surface: 115.218

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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