MMsINC Database Search


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MMsINC code: MMs00834696

Type: Neutral
Formula: C₁₉H₁₄OS

SMILES:

S(C1c2c(Oc3c1cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C19H14OS/c1-2-8-14(9-3-1)21-19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3825 kcal/mol

Physical Properties
Molecular Weight: 290.386 g/mol	logS: -6.49103	SlogP: 5.7695	Reactive groups: 0

Topological Properties
Globularity: 0.295279	Sterimol/B1: 2.37707	Sterimol/B2: 4.07194	Sterimol/B3: 4.72068
Sterimol/B4: 7.53014	Sterimol/L: 12.0397

Surface and Volume Properties
Accessible surface: 482.079	Positive charged surface: 270.715	Negative charged surface: 211.364	Volume: 284.125
Hydrophobic surface: 450.336	Hydrophilic surface: 31.743

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