MMsINC Database Search


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MMsINC code: MMs03383512

Type: Neutral
Formula: C₁₆H₁₈S₂

SMILES:

S(SCc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H18S2/c1-13-3-7-15(8-4-13)11-17-18-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6389 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -6.16986	SlogP: 5.91784	Reactive groups: 1

Topological Properties
Globularity: 0.043405	Sterimol/B1: 2.39122	Sterimol/B2: 3.48849	Sterimol/B3: 4.15043
Sterimol/B4: 4.78899	Sterimol/L: 17.426

Surface and Volume Properties
Accessible surface: 533.847	Positive charged surface: 303.902	Negative charged surface: 229.945	Volume: 280.875
Hydrophobic surface: 463.873	Hydrophilic surface: 69.974

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

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Ions/Tautomers related molecules: no related molecules available.