MMsINC Database Search


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MMsINC code: MMs03171622

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S=C1N\C(=C\c2ncccc2)\C(=O)N1c1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(10-11-6-4-5-9-16-11)17-15(20)18(14)12-7-2-1-3-8-12/h1-10H,(H,17,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1927 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -4.32736	SlogP: 2.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0366104	Sterimol/B1: 3.16707	Sterimol/B2: 3.18845	Sterimol/B3: 3.80457
Sterimol/B4: 5.05069	Sterimol/L: 16.1773

Surface and Volume Properties
Accessible surface: 503.15	Positive charged surface: 262.707	Negative charged surface: 240.443	Volume: 259.75
Hydrophobic surface: 372.692	Hydrophilic surface: 130.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.