APOLLO-ZINC02386746

MMsINC code: MMs00052092

• Type: Ionized
• Formula: C₃H₁₀NO₂S+
• SMILES: S(=O)(=O)(CC[NH3+])C
• InChI: InChI=1/C3H9NO2S/c1-7(5,6)3-2-4/h2-4H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-2.06919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.184 g/mol
• logS: 0.63132
• SlogP: -1.7271
• Reactive groups: 0

Topological Properties

• Globularity: 0.121198
• Sterimol/B1: 2.10242
• Sterimol/B2: 3.07152
• Sterimol/B3: 3.07276
• Sterimol/B4: 3.65779
• Sterimol/L: 9.825

Surface and Volume Properties

• Accessible surface: 292.764
• Positive charged surface: 199.496
• Negative charged surface: 93.2676
• Volume: 110.5
• Hydrophobic surface: 142.311
• Hydrophilic surface: 150.453

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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