MMsINC Database Search


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MMsINC code: MMs02411219

Type: Tautomer
Formula: C₁₀H₁₂O₂S

SMILES:

s1cccc1C(=O)\C=C(\O)/CCC

InChI:

InChI=1/C10H12O2S/c1-2-4-8(11)7-9(12)10-5-3-6-13-10/h3,5-7,11H,2,4H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.71 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.40071	SlogP: 3.1728	Reactive groups: 1

Topological Properties
Globularity: 0.0395279	Sterimol/B1: 2.10367	Sterimol/B2: 2.61895	Sterimol/B3: 2.94012
Sterimol/B4: 6.43202	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 400.531	Positive charged surface: 212.016	Negative charged surface: 188.515	Volume: 189.125
Hydrophobic surface: 318.257	Hydrophilic surface: 82.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs02411216
NCID-ZINC04876984