MMsINC Database Search


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MMsINC code: MMs01646522

Type: Neutral
Formula: C₁₆H₁₀N₂OS

SMILES:

s1cc(nc1-c1cccnc1)-c1oc2c(c1)cccc2

InChI:

InChI=1/C16H10N2OS/c1-2-6-14-11(4-1)8-15(19-14)13-10-20-16(18-13)12-5-3-7-17-9-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5397 kcal/mol

Physical Properties
Molecular Weight: 278.335 g/mol	logS: -5.49134	SlogP: 4.6183	Reactive groups: 0

Topological Properties
Globularity: 2.84851e-07	Sterimol/B1: 2.18337	Sterimol/B2: 2.18663	Sterimol/B3: 2.87384
Sterimol/B4: 6.05868	Sterimol/L: 16.7776

Surface and Volume Properties
Accessible surface: 503.373	Positive charged surface: 276.076	Negative charged surface: 221.454	Volume: 257.125
Hydrophobic surface: 458.514	Hydrophilic surface: 44.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.