NCID-ZINC05215418

MMsINC code: MMs02449594

• Type: Ionized
• Formula: C₅H₉O₃S-
• SMILES: S(=O)(CCCC(=O)[O-])C
• InChI: InChI=1/C5H10O3S/c1-9(8)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)/p-1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=4.74228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.19 g/mol
• logS: -0.19117
• SlogP: -1.105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682262
• Sterimol/B1: 2.54165
• Sterimol/B2: 2.56654
• Sterimol/B3: 2.78169
• Sterimol/B4: 3.94077
• Sterimol/L: 11.7738

Surface and Volume Properties

• Accessible surface: 327.781
• Positive charged surface: 192.539
• Negative charged surface: 135.243
• Volume: 131.75
• Hydrophobic surface: 195.563
• Hydrophilic surface: 132.218

Pharmacophoric Properties

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