IBS-ZINC01823084

MMsINC code: MMs01777410

• Type: Neutral
• Formula: C₃H₇NO₄S
• SMILES: S(O)(=O)CC(N)C(O)=O
• InChI: InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=24.9697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.158 g/mol
• logS: 0.55223
• SlogP: -1.9457
• Reactive groups: 0

Topological Properties

• Globularity: 0.145968
• Sterimol/B1: 2.54214
• Sterimol/B2: 2.9288
• Sterimol/B3: 3.69904
• Sterimol/B4: 4.10494
• Sterimol/L: 9.83361

Surface and Volume Properties

• Accessible surface: 303.56
• Positive charged surface: 190.309
• Negative charged surface: 113.252
• Volume: 115.5
• Hydrophobic surface: 49.2188
• Hydrophilic surface: 254.3412

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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