MMsINC Database Search


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MMsINC code: MMs02250498

Type: Tautomer
Formula: C₁₀H₁₂O₂S

SMILES:

s1cccc1/C(/O)=C\C(=O)C(C)C

InChI:

InChI=1/C10H12O2S/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-7,12H,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4436 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.08726	SlogP: 2.8721	Reactive groups: 1

Topological Properties
Globularity: 0.101968	Sterimol/B1: 2.77421	Sterimol/B2: 2.93268	Sterimol/B3: 3.76416
Sterimol/B4: 6.04526	Sterimol/L: 11.5117

Surface and Volume Properties
Accessible surface: 395.349	Positive charged surface: 224.518	Negative charged surface: 170.831	Volume: 189.625
Hydrophobic surface: 299.58	Hydrophilic surface: 95.769

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:

MMs02250494
NCID-ZINC01596531