MMsINC Database Search


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MMsINC code: MMs01691601

Type: Tautomer
Formula: C₁₀H₈O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C10H8O2S/c1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2-5,11H,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4928 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.51713	SlogP: 2.7645	Reactive groups: 1

Topological Properties
Globularity: 0.0087961	Sterimol/B1: 2.19118	Sterimol/B2: 2.51184	Sterimol/B3: 3.12149
Sterimol/B4: 4.82583	Sterimol/L: 12.0327

Surface and Volume Properties
Accessible surface: 368.789	Positive charged surface: 188.279	Negative charged surface: 180.511	Volume: 174.625
Hydrophobic surface: 254.528	Hydrophilic surface: 114.261

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:

MMs01691599
ENAMINE-ZINC06650775