MMsINC Database Search


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MMsINC code: MMs03251904

Type: Neutral
Formula: C₂₀H₁₈OS

SMILES:

S(C(c1ccc(O)cc1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18OS/c1-15-14-17(21)12-13-19(15)20(16-8-4-2-5-9-16)22-18-10-6-3-7-11-18/h2-14,20-21H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0788 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -6.05405	SlogP: 5.67782	Reactive groups: 0

Topological Properties
Globularity: 0.270619	Sterimol/B1: 2.12304	Sterimol/B2: 5.23445	Sterimol/B3: 5.40711
Sterimol/B4: 6.33601	Sterimol/L: 14.4036

Surface and Volume Properties
Accessible surface: 544.451	Positive charged surface: 293.365	Negative charged surface: 251.086	Volume: 308.5
Hydrophobic surface: 469.491	Hydrophilic surface: 74.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.