MMsINC Database Search


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MMsINC code: MMs00412637

Type: Neutral
Formula: C₂₀H₁₈O₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CC(=O)c1ccccc1

InChI:

InChI=1/C20H18O3S2/c1-15-9-11-17(12-10-15)25(22,23)20(19-8-5-13-24-19)14-18(21)16-6-3-2-4-7-16/h2-13,20H,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7674 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -5.55523	SlogP: 4.94002	Reactive groups: 0

Topological Properties
Globularity: 0.0496902	Sterimol/B1: 2.9668	Sterimol/B2: 3.51385	Sterimol/B3: 4.24798
Sterimol/B4: 7.81637	Sterimol/L: 17.4929

Surface and Volume Properties
Accessible surface: 594.676	Positive charged surface: 307.206	Negative charged surface: 287.47	Volume: 339.25
Hydrophobic surface: 534.49	Hydrophilic surface: 60.186

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