ENAMINE-ZINC01083787

MMsINC code: MMs01237932

• Type: Neutral
• Formula: C₄H₆Cl₂O₄S
• SMILES: ClC(Cl)S(=O)(=O)CCC(O)=O
• InChI: InChI=1/C4H6Cl2O4S/c5-4(6)11(9,10)2-1-3(7)8/h4H,1-2H2,(H,7,8)

Potential Energy
Epot(MMFF94)=11.3622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.06 g/mol
• logS: -0.54652
• SlogP: 1.057
• Reactive groups: 0

Topological Properties

• Globularity: 0.112441
• Sterimol/B1: 2.79666
• Sterimol/B2: 3.51592
• Sterimol/B3: 3.51626
• Sterimol/B4: 3.99333
• Sterimol/L: 11.0073

Surface and Volume Properties

• Accessible surface: 351.571
• Positive charged surface: 118.459
• Negative charged surface: 233.113
• Volume: 152.5
• Hydrophobic surface: 71.4621
• Hydrophilic surface: 280.1089

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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