MMsINC Database Search


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MMsINC code: MMs02145794

Type: Neutral
Formula: C₁₄H₁₂O₄S₂

SMILES:

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

InChI:

InChI=1/C14H12O4S2/c15-19(16)10-14(12-8-4-5-9-13(12)19)20(17,18)11-6-2-1-3-7-11/h1-9,14H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.142 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.583	SlogP: 2.0844	Reactive groups: 0

Topological Properties
Globularity: 0.14793	Sterimol/B1: 3.28187	Sterimol/B2: 3.60494	Sterimol/B3: 4.81457
Sterimol/B4: 5.63375	Sterimol/L: 12.6249

Surface and Volume Properties
Accessible surface: 447.997	Positive charged surface: 206.193	Negative charged surface: 241.804	Volume: 253.875
Hydrophobic surface: 337.36	Hydrophilic surface: 110.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.