MMsINC Database Search


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MMsINC code: MMs02481598

Type: Neutral
Formula: C₁₃H₁₄O₂S₂

SMILES:

s1cccc1C(O)(CS(=O)C)c1ccccc1

InChI:

InChI=1/C13H14O2S2/c1-17(15)10-13(14,12-8-5-9-16-12)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8315 kcal/mol

Physical Properties
Molecular Weight: 266.385 g/mol	logS: -2.99112	SlogP: 2.674	Reactive groups: 0

Topological Properties
Globularity: 0.219155	Sterimol/B1: 2.36637	Sterimol/B2: 3.77711	Sterimol/B3: 3.80459
Sterimol/B4: 8.24605	Sterimol/L: 12.5854

Surface and Volume Properties
Accessible surface: 456.771	Positive charged surface: 258.022	Negative charged surface: 198.748	Volume: 243
Hydrophobic surface: 412.494	Hydrophilic surface: 44.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.