MMsINC Database Search


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MMsINC code: MMs03231567

Type: Neutral
Formula: C₁₆H₁₆S

SMILES:

S(C(CC=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16S/c1-2-9-16(14-10-5-3-6-11-14)17-15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6689 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -4.86578	SlogP: 5.1916	Reactive groups: 0

Topological Properties
Globularity: 0.232003	Sterimol/B1: 2.51875	Sterimol/B2: 3.02163	Sterimol/B3: 4.48494
Sterimol/B4: 8.62577	Sterimol/L: 12.5799

Surface and Volume Properties
Accessible surface: 479.049	Positive charged surface: 259.361	Negative charged surface: 219.688	Volume: 253.75
Hydrophobic surface: 410.065	Hydrophilic surface: 68.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.