NCID-ZINC04642607

MMsINC code: MMs02392393

• Type: Ionized
• Formula: C₇H₇O₃S₂-
• SMILES: s1cccc1C(=O)CCS(=O)[O-]
• InChI: InChI=1/C7H8O3S2/c8-6(3-5-12(9)10)7-2-1-4-11-7/h1-2,4H,3,5H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=12.7447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.262 g/mol
• logS: -1.61993
• SlogP: 1.2
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282093
• Sterimol/B1: 2.64476
• Sterimol/B2: 2.72119
• Sterimol/B3: 3.5377
• Sterimol/B4: 3.79494
• Sterimol/L: 13.0693

Surface and Volume Properties

• Accessible surface: 369.661
• Positive charged surface: 156.284
• Negative charged surface: 213.376
• Volume: 164.375
• Hydrophobic surface: 258.064
• Hydrophilic surface: 111.597

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