PUBCHEM-ZINC05434488

MMsINC code: MMs03268977

• Type: Ionized
• Formula: C₅H₉O₃S-
• SMILES: S(=O)(C(C(=O)[O-])(C)C)C
• InChI: InChI=1/C5H10O3S/c1-5(2,4(6)7)9(3)8/h1-3H3,(H,6,7)/p-1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=23.4093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.19 g/mol
• logS: -0.7619
• SlogP: -1.1066
• Reactive groups: 0

Topological Properties

• Globularity: 0.41121
• Sterimol/B1: 2.26723
• Sterimol/B2: 2.55487
• Sterimol/B3: 4.22471
• Sterimol/B4: 4.95063
• Sterimol/L: 9.21999

Surface and Volume Properties

• Accessible surface: 303.94
• Positive charged surface: 160.572
• Negative charged surface: 143.369
• Volume: 133.125
• Hydrophobic surface: 168.597
• Hydrophilic surface: 135.343

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