NCID-ZINC05699795

MMsINC code: MMs02486392

• Type: Neutral
• Formula: C₂H₇NO₃S
• SMILES: S(O)(=O)(=O)C(N)C
• InChI: InChI=1/C2H7NO3S/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H,4,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=24.5318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.148 g/mol
• logS: 0.48961
• SlogP: -1.3868
• Reactive groups: 0

Topological Properties

• Globularity: 0.237894
• Sterimol/B1: 2.27828
• Sterimol/B2: 3.15735
• Sterimol/B3: 3.22572
• Sterimol/B4: 4.56411
• Sterimol/L: 7.88894

Surface and Volume Properties

• Accessible surface: 264.195
• Positive charged surface: 145.979
• Negative charged surface: 118.216
• Volume: 95.75
• Hydrophobic surface: 68.7569
• Hydrophilic surface: 195.4381

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1