NCID-ZINC04706561

MMsINC code: MMs02395107

• Type: Ionized
• Formula: C₄H₈NO₂S-
• SMILES: [S-]CC[NH2+]CC(=O)[O-]
• InChI: InChI=1/C4H9NO2S/c6-4(7)3-5-1-2-8/h5,8H,1-3H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=10.0017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.179 g/mol
• logS: -0.71164
• SlogP: -3.1534
• Reactive groups: 0

Topological Properties

• Globularity: 0.119231
• Sterimol/B1: 2.46536
• Sterimol/B2: 2.71954
• Sterimol/B3: 2.86813
• Sterimol/B4: 3.90497
• Sterimol/L: 11.651

Surface and Volume Properties

• Accessible surface: 310.618
• Positive charged surface: 158.91
• Negative charged surface: 151.708
• Volume: 120
• Hydrophobic surface: 111.881
• Hydrophilic surface: 198.737

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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