MMsINC Database Search


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MMsINC code: MMs02856312

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1C(SCC1C)(C)c1ccccc1

InChI:

InChI=1/C11H14S2/c1-9-8-12-11(2,13-9)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.871 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -4.20142	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.188305	Sterimol/B1: 2.49111	Sterimol/B2: 3.43255	Sterimol/B3: 3.816
Sterimol/B4: 5.3487	Sterimol/L: 12.4142

Surface and Volume Properties
Accessible surface: 404.849	Positive charged surface: 242.647	Negative charged surface: 162.202	Volume: 208.25
Hydrophobic surface: 319.345	Hydrophilic surface: 85.504

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.