PUBCHEM-ZINC06753377

MMsINC code: MMs03850439

• Type: Neutral
• Formula: C₃H₇NO₃S
• SMILES: [SH](=O)CC(N)C(O)=O
• InChI: InChI=1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=23.1356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.159 g/mol
• logS: -0.14972
• SlogP: -1.6564
• Reactive groups: 0

Topological Properties

• Globularity: 0.136465
• Sterimol/B1: 2.52507
• Sterimol/B2: 2.55396
• Sterimol/B3: 3.22444
• Sterimol/B4: 4.33102
• Sterimol/L: 9.59536

Surface and Volume Properties

• Accessible surface: 288.454
• Positive charged surface: 191.613
• Negative charged surface: 96.8409
• Volume: 109.75
• Hydrophobic surface: 103.971
• Hydrophilic surface: 184.483

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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