MMsINC Database Search


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MMsINC code: MMs00091505

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

S(Cc1ccccc1OC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N2OS/c1-18-14-9-5-2-6-11(14)10-19-15-16-12-7-3-4-8-13(12)17-15/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.667 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -5.246	SlogP: 4.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0674566	Sterimol/B1: 2.41875	Sterimol/B2: 3.87713	Sterimol/B3: 4.03722
Sterimol/B4: 7.35978	Sterimol/L: 16.2482

Surface and Volume Properties
Accessible surface: 520.078	Positive charged surface: 323.118	Negative charged surface: 196.96	Volume: 260.125
Hydrophobic surface: 429.683	Hydrophilic surface: 90.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.