MMsINC Database Search


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MMsINC code: MMs00834381

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C15H12N2OS/c1-18-13-6-4-11(5-7-13)14-10-19-15(17-14)12-3-2-8-16-9-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4444 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.12759	SlogP: 3.8807	Reactive groups: 0

Topological Properties
Globularity: 0.00285347	Sterimol/B1: 2.37394	Sterimol/B2: 2.37645	Sterimol/B3: 3.79525
Sterimol/B4: 5.02877	Sterimol/L: 17.0699

Surface and Volume Properties
Accessible surface: 492.402	Positive charged surface: 305.9	Negative charged surface: 186.502	Volume: 257.5
Hydrophobic surface: 454.548	Hydrophilic surface: 37.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.