MMsINC Database Search


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MMsINC code: MMs02332372

Type: Neutral
Formula: C₂₀H₁₈O₂S

SMILES:

S(=O)(=O)(c1ccccc1CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O2S/c21-23(22,19-12-5-2-6-13-19)20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9559 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.52728	SlogP: 4.30454	Reactive groups: 0

Topological Properties
Globularity: 0.146127	Sterimol/B1: 3.4905	Sterimol/B2: 4.30777	Sterimol/B3: 5.67328
Sterimol/B4: 6.08617	Sterimol/L: 13.5809

Surface and Volume Properties
Accessible surface: 541.458	Positive charged surface: 269.278	Negative charged surface: 272.18	Volume: 312.25
Hydrophobic surface: 488.452	Hydrophilic surface: 53.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.