MMsINC Database Search


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MMsINC code: MMs02672243

Type: Neutral
Formula: C₁₂H₁₆S₂

SMILES:

S1CCCSC1(C)c1ccc(cc1)C

InChI:

InChI=1/C12H16S2/c1-10-4-6-11(7-5-10)12(2)13-8-3-9-14-12/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9341 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -4.5499	SlogP: 4.34932	Reactive groups: 0

Topological Properties
Globularity: 0.0937678	Sterimol/B1: 3.18171	Sterimol/B2: 3.66382	Sterimol/B3: 3.66425
Sterimol/B4: 4.06837	Sterimol/L: 13.235

Surface and Volume Properties
Accessible surface: 423.86	Positive charged surface: 263.551	Negative charged surface: 160.309	Volume: 223.375
Hydrophobic surface: 356.822	Hydrophilic surface: 67.038

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.