MMsINC Database Search


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MMsINC code: MMs02675591

Type: Neutral
Formula: C₁₁H₁₄OS₂

SMILES:

S1CCCSC1c1ccccc1OC

InChI:

InChI=1/C11H14OS2/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6,11H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2493 kcal/mol

Physical Properties
Molecular Weight: 226.364 g/mol	logS: -3.62392	SlogP: 3.6594	Reactive groups: 0

Topological Properties
Globularity: 0.0506472	Sterimol/B1: 2.47037	Sterimol/B2: 2.99362	Sterimol/B3: 3.19201
Sterimol/B4: 7.44716	Sterimol/L: 12.1455

Surface and Volume Properties
Accessible surface: 416.195	Positive charged surface: 292.039	Negative charged surface: 124.156	Volume: 213.625
Hydrophobic surface: 368.153	Hydrophilic surface: 48.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.