PUBCHEM-ZINC02165042

MMsINC code: MMs02878595

• Type: Ionized
• Formula: C₃H₆IO₃S-
• SMILES: ICCCS(=O)(=O)[O-]
• InChI: InChI=1/C3H7IO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=6.65966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.048 g/mol
• logS: -1.69265
• SlogP: 0.3567
• Reactive groups: 1

Topological Properties

• Globularity: 0.155646
• Sterimol/B1: 2.98706
• Sterimol/B2: 3.04333
• Sterimol/B3: 3.04378
• Sterimol/B4: 3.10798
• Sterimol/L: 10.8289

Surface and Volume Properties

• Accessible surface: 321.98
• Positive charged surface: 101.389
• Negative charged surface: 220.592
• Volume: 130.625
• Hydrophobic surface: 205.207
• Hydrophilic surface: 116.773

Pharmacophoric Properties

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