MMsINC Database Search


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MMsINC code: MMs00608724

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H15N3OS/c23-18(22-19(24)21-17-8-4-5-13-20-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-13H,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.183 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.29786	SlogP: 3.8754	Reactive groups: 0

Topological Properties
Globularity: 0.000249697	Sterimol/B1: 2.1692	Sterimol/B2: 2.4968	Sterimol/B3: 3.54591
Sterimol/B4: 4.96103	Sterimol/L: 20.5291

Surface and Volume Properties
Accessible surface: 580.533	Positive charged surface: 297.761	Negative charged surface: 271.701	Volume: 313.875
Hydrophobic surface: 464.532	Hydrophilic surface: 116.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.