MMsINC Database Search


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MMsINC code: MMs02418898

Type: Neutral
Formula: C₁₆H₁₆O₃S₂

SMILES:

S(=O)(=O)(\C=C/S(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16O3S2/c1-13-3-7-15(8-4-13)20(17)11-12-21(18,19)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2449 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.59724	SlogP: 3.35614	Reactive groups: 0

Topological Properties
Globularity: 0.0310832	Sterimol/B1: 2.88206	Sterimol/B2: 3.06024	Sterimol/B3: 3.88693
Sterimol/B4: 6.2336	Sterimol/L: 17.3407

Surface and Volume Properties
Accessible surface: 552.011	Positive charged surface: 291.619	Negative charged surface: 260.392	Volume: 292
Hydrophobic surface: 474.524	Hydrophilic surface: 77.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.