MMsINC Database Search


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MMsINC code: MMs02145788

Type: Neutral
Formula: C₁₄H₁₂O₂S₂

SMILES:

S(C1c2c(S(=O)(=O)C1)cccc2)c1ccccc1

InChI:

InChI=1/C14H12O2S2/c15-18(16)10-13(12-8-4-5-9-14(12)18)17-11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.314 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.46371	SlogP: 3.4028	Reactive groups: 0

Topological Properties
Globularity: 0.100483	Sterimol/B1: 3.35893	Sterimol/B2: 4.03026	Sterimol/B3: 4.14228
Sterimol/B4: 5.13826	Sterimol/L: 14.4999

Surface and Volume Properties
Accessible surface: 462.483	Positive charged surface: 215.072	Negative charged surface: 247.411	Volume: 244.75
Hydrophobic surface: 368.255	Hydrophilic surface: 94.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.