MMsINC Database Search


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MMsINC code: MMs02213161

Type: Neutral
Formula: C₂₀H₁₄O₂S

SMILES:

S(c1c2c(ccc1O)cccc2)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.85 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -7.262	SlogP: 5.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0958215	Sterimol/B1: 2.71043	Sterimol/B2: 4.38844	Sterimol/B3: 4.58142
Sterimol/B4: 6.19183	Sterimol/L: 14.0506

Surface and Volume Properties
Accessible surface: 509.202	Positive charged surface: 256.703	Negative charged surface: 234.486	Volume: 297.5
Hydrophobic surface: 433.389	Hydrophilic surface: 75.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.