MMsINC Database Search


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MMsINC code: MMs02145789

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1118 kcal/mol

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

Topological Properties
Globularity: 0.0561818	Sterimol/B1: 2.66758	Sterimol/B2: 3.79041	Sterimol/B3: 4.44733
Sterimol/B4: 4.62565	Sterimol/L: 14.4759

Surface and Volume Properties
Accessible surface: 465.244	Positive charged surface: 209.253	Negative charged surface: 255.991	Volume: 244.75
Hydrophobic surface: 365.792	Hydrophilic surface: 99.452

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.