MMsINC Database Search


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MMsINC code: MMs02349410

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

S(=O)(=O)(C)C=1C2CC(C=C2)C=1c1ccccc1

InChI:

InChI=1/C14H14O2S/c1-17(15,16)14-12-8-7-11(9-12)13(14)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.75 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.5688	SlogP: 2.6482	Reactive groups: 0

Topological Properties
Globularity: 0.270826	Sterimol/B1: 2.5344	Sterimol/B2: 3.10521	Sterimol/B3: 4.31357
Sterimol/B4: 7.74348	Sterimol/L: 11.4084

Surface and Volume Properties
Accessible surface: 440.34	Positive charged surface: 259.1	Negative charged surface: 181.24	Volume: 233.625
Hydrophobic surface: 361.991	Hydrophilic surface: 78.349

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

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.