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ACDBLOCKS-ZINC02559444

MMsINC code: MMs00000792

Type: Ionized
Formula: C₇H₇O₂S-

SMILES:

s1cc(cc1CC)C(=O)[O-]

InChI:

InChI=1/C7H8O2S/c1-2-6-3-5(4-10-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.197 g/mol	logS: -1.78364	SlogP: 0.67397	Reactive groups: 0

Topological Properties
Globularity: 0.0820474	Sterimol/B1: 2.14856	Sterimol/B2: 3.42208	Sterimol/B3: 3.63319
Sterimol/B4: 4.28188	Sterimol/L: 11.1546

Surface and Volume Properties
Accessible surface: 330.954	Positive charged surface: 155.962	Negative charged surface: 174.992	Volume: 140.5
Hydrophobic surface: 210.47	Hydrophilic surface: 120.484

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

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Parent related molecule:

MMs00000791
ACDBLOCKS-ZINC02559444