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AURORAFEINCHEMIE-ZINC06666990

MMsINC code: MMs00479420

Type: Ionized
Formula: C₇H₇O₂S-

SMILES:

s1ccc(CC)c1C(=O)[O-]

InChI:

InChI=1/C7H8O2S/c1-2-5-3-4-10-6(5)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)=18.322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.197 g/mol	logS: -2.09709	SlogP: 0.67397	Reactive groups: 0

Topological Properties
Globularity: 0.134332	Sterimol/B1: 2.23987	Sterimol/B2: 3.39388	Sterimol/B3: 3.40509
Sterimol/B4: 5.4962	Sterimol/L: 9.47675

Surface and Volume Properties
Accessible surface: 319.189	Positive charged surface: 146.96	Negative charged surface: 172.229	Volume: 138.625
Hydrophobic surface: 218.864	Hydrophilic surface: 100.325

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:

MMs00479419
AURORAFEINCHEMIE-ZINC06666990