OTAVA-ZINC05010919

MMsINC code: MMs02586915

• Type: Ionized
• Formula: C₅H₉O₂S-
• SMILES: S(C(C)C)CC(=O)[O-]
• InChI: InChI=1/C5H10O2S/c1-4(2)8-3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=25.0815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -1.49313
• SlogP: -0.1221
• Reactive groups: 0

Topological Properties

• Globularity: 0.113996
• Sterimol/B1: 2.14397
• Sterimol/B2: 2.86953
• Sterimol/B3: 2.9647
• Sterimol/B4: 4.89227
• Sterimol/L: 9.99357

Surface and Volume Properties

• Accessible surface: 312.107
• Positive charged surface: 164.955
• Negative charged surface: 147.152
• Volume: 125.875
• Hydrophobic surface: 151.22
• Hydrophilic surface: 160.887

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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