MMsINC Database Search


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MMsINC code: MMs00329101

Type: Ionized
Formula: C₈H₉O₂S-

SMILES:

s1cccc1CC(C(=O)[O-])C

InChI:

InChI=1/C8H10O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0779 kcal/mol

Physical Properties
Molecular Weight: 169.224 g/mol	logS: -1.56656	SlogP: 0.67657	Reactive groups: 0

Topological Properties
Globularity: 0.150472	Sterimol/B1: 2.06222	Sterimol/B2: 2.26517	Sterimol/B3: 3.88821
Sterimol/B4: 4.66493	Sterimol/L: 10.9347

Surface and Volume Properties
Accessible surface: 349.476	Positive charged surface: 165.866	Negative charged surface: 183.61	Volume: 156.75
Hydrophobic surface: 249.81	Hydrophilic surface: 99.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00329100
ASINEX-ZINC04384401