MMsINC Database Search


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MMsINC code: MMs02668776

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S(C(=O)C)CC(=O)c1ccccc1

InChI:

InChI=1/C10H10O2S/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.748 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -3.07634	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.0116379	Sterimol/B1: 2.37559	Sterimol/B2: 2.51212	Sterimol/B3: 3.88528
Sterimol/B4: 4.02857	Sterimol/L: 13.7961

Surface and Volume Properties
Accessible surface: 400.914	Positive charged surface: 208.377	Negative charged surface: 192.537	Volume: 185.25
Hydrophobic surface: 296.877	Hydrophilic surface: 104.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.