ASINEX-ZINC03865992

MMsINC code: MMs00290821

• Type: Neutral
• Formula: C₄H₉NO₃S
• SMILES: S1(=O)(=O)CC(N)C(O)C1
• InChI: InChI=1/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=25.0029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.186 g/mol
• logS: 0.66063
• SlogP: -1.897
• Reactive groups: 0

Topological Properties

• Globularity: 0.324181
• Sterimol/B1: 2.55857
• Sterimol/B2: 3.40705
• Sterimol/B3: 3.93002
• Sterimol/B4: 5.07599
• Sterimol/L: 8.0526

Surface and Volume Properties

• Accessible surface: 295.6
• Positive charged surface: 175.918
• Negative charged surface: 119.682
• Volume: 122
• Hydrophobic surface: 113.495
• Hydrophilic surface: 182.105

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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