MMsINC Database Search


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MMsINC code: MMs02688796

Type: Neutral
Formula: C₁₃H₁₆S₂

SMILES:

S1C2C(SC1c1ccccc1)CCCC2

InChI:

InChI=1/C13H16S2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4082 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -4.32769	SlogP: 4.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0951843	Sterimol/B1: 3.27126	Sterimol/B2: 3.82865	Sterimol/B3: 3.9961
Sterimol/B4: 4.60618	Sterimol/L: 13.4403

Surface and Volume Properties
Accessible surface: 440.968	Positive charged surface: 261.457	Negative charged surface: 179.511	Volume: 231.5
Hydrophobic surface: 378.395	Hydrophilic surface: 62.573

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.