MMsINC Database Search


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MMsINC code: MMs02489009

Type: Neutral
Formula: C₁₄H₁₆O₂S

SMILES:

S1(=O)(=O)C2CC=CC1CCC2c1ccccc1

InChI:

InChI=1/C14H16O2S/c15-17(16)12-7-4-8-14(17)13(10-9-12)11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.622 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.4946	SlogP: 2.6759	Reactive groups: 0

Topological Properties
Globularity: 0.207979	Sterimol/B1: 3.7101	Sterimol/B2: 3.84485	Sterimol/B3: 3.85281
Sterimol/B4: 4.26841	Sterimol/L: 12.0444

Surface and Volume Properties
Accessible surface: 405.723	Positive charged surface: 248.714	Negative charged surface: 157.01	Volume: 225.875
Hydrophobic surface: 336.811	Hydrophilic surface: 68.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.