MMsINC Database Search


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MMsINC code: MMs02294423

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1c2c(nc1-c1cc(C)c(N)cc1)c(O)ccc2

InChI:

InChI=1/C14H12N2OS/c1-8-7-9(5-6-10(8)15)14-16-13-11(17)3-2-4-12(13)18-14/h2-7,17H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9246 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -4.27505	SlogP: 3.55952	Reactive groups: 0

Topological Properties
Globularity: 0.0050796	Sterimol/B1: 2.25338	Sterimol/B2: 2.52212	Sterimol/B3: 2.55638
Sterimol/B4: 5.9877	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 471.847	Positive charged surface: 271.447	Negative charged surface: 200.4	Volume: 238.625
Hydrophobic surface: 348.54	Hydrophilic surface: 123.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.