MMsINC Database Search


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MMsINC code: MMs01691602

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)=49.1685 kcal/mol

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

Topological Properties
Globularity: 0.00863817	Sterimol/B1: 2.17939	Sterimol/B2: 2.512	Sterimol/B3: 3.16233
Sterimol/B4: 4.9215	Sterimol/L: 12.0045

Surface and Volume Properties
Accessible surface: 372.883	Positive charged surface: 193.259	Negative charged surface: 179.624	Volume: 173.5
Hydrophobic surface: 259.219	Hydrophilic surface: 113.664

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