PUBCHEM-ZINC02020156

MMsINC code: MMs02855632

• Type: Neutral
• Formula: C₃H₉NO₃S
• SMILES: S(O)(=O)(=O)NC(C)C
• InChI: InChI=1/C3H9NO3S/c1-3(2)4-8(5,6)7/h3-4H,1-2H3,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-41.9502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.175 g/mol
• logS: 0.0372
• SlogP: -0.7785
• Reactive groups: 0

Topological Properties

• Globularity: 0.209007
• Sterimol/B1: 2.28547
• Sterimol/B2: 2.7108
• Sterimol/B3: 3.27686
• Sterimol/B4: 4.92366
• Sterimol/L: 8.59029

Surface and Volume Properties

• Accessible surface: 296.285
• Positive charged surface: 165.688
• Negative charged surface: 130.597
• Volume: 112.875
• Hydrophobic surface: 111.608
• Hydrophilic surface: 184.677

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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