MMsINC Database Search


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MMsINC code: MMs00080858

Type: Neutral
Formula: C₁₄H₂₂O₂S

SMILES:

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

InChI:

InChI=1/C14H22O2S/c1-13(2,3)11-7-9-12(10-8-11)17(15,16)14(4,5)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5023 kcal/mol

Physical Properties
Molecular Weight: 254.394 g/mol	logS: -4.52678	SlogP: 3.5563	Reactive groups: 0

Topological Properties
Globularity: 0.115379	Sterimol/B1: 2.90152	Sterimol/B2: 2.95546	Sterimol/B3: 4.34746
Sterimol/B4: 4.66757	Sterimol/L: 13.5982

Surface and Volume Properties
Accessible surface: 472.199	Positive charged surface: 284.522	Negative charged surface: 187.677	Volume: 260.25
Hydrophobic surface: 318.229	Hydrophilic surface: 153.97

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.