MMsINC Database Search


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MMsINC code: MMs02671397

Type: Neutral
Formula: C₁₃H₁₀N₂OS

SMILES:

s1c-2nc(cc-2ncc1)-c1ccc(OC)cc1

InChI:

InChI=1/C13H10N2OS/c1-16-10-4-2-9(3-5-10)11-8-12-13(15-11)17-7-6-14-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7428 kcal/mol

Physical Properties
Molecular Weight: 242.302 g/mol	logS: -3.54789	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.00387316	Sterimol/B1: 2.37437	Sterimol/B2: 2.37475	Sterimol/B3: 2.82772
Sterimol/B4: 4.74058	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 456.368	Positive charged surface: 255.74	Negative charged surface: 194.664	Volume: 226
Hydrophobic surface: 367.77	Hydrophilic surface: 88.598

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.