MMsINC Database Search


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MMsINC code: MMs02670762

Type: Neutral
Formula: C₁₁H₁₄OS

SMILES:

S(C)c1ccc(cc1)C(=O)C(C)C

InChI:

InChI=1/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3444 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -3.12209	SlogP: 3.2472	Reactive groups: 0

Topological Properties
Globularity: 0.0679477	Sterimol/B1: 2.08829	Sterimol/B2: 2.40806	Sterimol/B3: 4.53202
Sterimol/B4: 5.48469	Sterimol/L: 12.9926

Surface and Volume Properties
Accessible surface: 411.423	Positive charged surface: 224.204	Negative charged surface: 187.219	Volume: 199
Hydrophobic surface: 301.39	Hydrophilic surface: 110.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.