MMsINC Database Search


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MMsINC code: MMs02260875

Type: Neutral
Formula: C₁₆H₁₈S₂

SMILES:

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

InChI:

InChI=1/C16H18S2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5154 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -5.87644	SlogP: 6.0812	Reactive groups: 1

Topological Properties
Globularity: 0.0665597	Sterimol/B1: 2.29102	Sterimol/B2: 2.84891	Sterimol/B3: 4.62697
Sterimol/B4: 4.98265	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 515.782	Positive charged surface: 266.23	Negative charged surface: 249.552	Volume: 279.5
Hydrophobic surface: 430.194	Hydrophilic surface: 85.588

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.