MMsINC Database Search


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MMsINC code: MMs02291219

Type: Neutral
Formula: C₂₀H₁₄OS

SMILES:

S(c1c2c(ccc1O)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H14OS/c21-19-12-10-15-6-3-4-8-18(15)20(19)22-17-11-9-14-5-1-2-7-16(14)13-17/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5097 kcal/mol

Physical Properties
Molecular Weight: 302.397 g/mol	logS: -7.62395	SlogP: 5.8498	Reactive groups: 0

Topological Properties
Globularity: 0.127242	Sterimol/B1: 3.03291	Sterimol/B2: 4.72197	Sterimol/B3: 5.3217
Sterimol/B4: 5.51271	Sterimol/L: 14.8061

Surface and Volume Properties
Accessible surface: 532.185	Positive charged surface: 257.437	Negative charged surface: 255.933	Volume: 292.125
Hydrophobic surface: 464.817	Hydrophilic surface: 67.368

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

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Ions/Tautomers related molecules: no related molecules available.