MMsINC Database Search


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MMsINC code: MMs02325300

Type: Neutral
Formula: C₁₆H₁₈S

SMILES:

S(C(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C16H18S/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1289 kcal/mol

Physical Properties
Molecular Weight: 242.386 g/mol	logS: -4.77264	SlogP: 5.433	Reactive groups: 0

Topological Properties
Globularity: 0.135564	Sterimol/B1: 2.16376	Sterimol/B2: 2.32987	Sterimol/B3: 5.09114
Sterimol/B4: 5.48348	Sterimol/L: 14.8898

Surface and Volume Properties
Accessible surface: 495.554	Positive charged surface: 274.107	Negative charged surface: 221.447	Volume: 259.625
Hydrophobic surface: 440.547	Hydrophilic surface: 55.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.