MMsINC Database Search


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MMsINC code: MMs00123821

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1ccccc1)C1=NC(=O)c2c(N1C)cccc2

InChI:

InChI=1/C16H14N2OS/c1-18-14-10-6-5-9-13(14)15(19)17-16(18)20-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8338 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.9012	SlogP: 3.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0485962	Sterimol/B1: 1.969	Sterimol/B2: 3.61296	Sterimol/B3: 3.62593
Sterimol/B4: 7.16524	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 509.774	Positive charged surface: 300.88	Negative charged surface: 208.894	Volume: 270.5
Hydrophobic surface: 421.847	Hydrophilic surface: 87.927

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.