NCID-ZINC05368837

MMsINC code: MMs02455096

• Type: Neutral
• Formula: C₄H₉NO₈S₂
• SMILES: S(O)(=O)(=O)C(S(O)(=O)=O)NC(OCC)=O
• InChI: InChI=1/C4H9NO8S2/c1-2-13-3(6)5-4(14(7,8)9)15(10,11)12/h4H,2H2,1H3,(H,5,6)(H,7,8,9)(H,10,11,12)

Potential Energy
Epot(MMFF94)=-8.38853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 263.247 g/mol
• logS: 0.35527
• SlogP: -2.3397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0834683
• Sterimol/B1: 2.96392
• Sterimol/B2: 3.623
• Sterimol/B3: 4.13344
• Sterimol/B4: 4.43599
• Sterimol/L: 13.1057

Surface and Volume Properties

• Accessible surface: 407.539
• Positive charged surface: 216.808
• Negative charged surface: 190.732
• Volume: 177.5
• Hydrophobic surface: 120.08
• Hydrophilic surface: 287.459

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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