MMsINC Database Search


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MMsINC code: MMs02861686

Type: Neutral
Formula: C₁₀H₁₂S₂

SMILES:

S1C(SCC1C)c1ccccc1

InChI:

InChI=1/C10H12S2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0035 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -3.69898	SlogP: 3.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0772678	Sterimol/B1: 2.50016	Sterimol/B2: 3.58502	Sterimol/B3: 4.21456
Sterimol/B4: 4.70441	Sterimol/L: 12.3778

Surface and Volume Properties
Accessible surface: 393.141	Positive charged surface: 218.677	Negative charged surface: 174.465	Volume: 190.75
Hydrophobic surface: 302.623	Hydrophilic surface: 90.518

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.