PUBCHEM-ZINC06293196

MMsINC code: MMs03660684

• Type: Neutral
• Formula: C₄H₉NO₃S
• SMILES: [SH](=O)(=O)N1CCOCC1
• InChI: InChI=1/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2

Potential Energy
Epot(MMFF94)=22.1317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.186 g/mol
• logS: -0.37739
• SlogP: -1.155
• Reactive groups: 0

Topological Properties

• Globularity: 0.259227
• Sterimol/B1: 2.326
• Sterimol/B2: 2.58569
• Sterimol/B3: 3.3093
• Sterimol/B4: 4.86173
• Sterimol/L: 8.61756

Surface and Volume Properties

• Accessible surface: 298.604
• Positive charged surface: 215.732
• Negative charged surface: 82.8719
• Volume: 122.5
• Hydrophobic surface: 206.103
• Hydrophilic surface: 92.501

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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