MMsINC Database Search


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MMsINC code: MMs02100939

Type: Neutral
Formula: C₁₅H₁₂N₄OS

SMILES:

S=C(Nc1n[nH]c2c1cccc2)NC(=O)c1ccccc1

InChI:

InChI=1/C15H12N4OS/c20-14(10-6-2-1-3-7-10)17-15(21)16-13-11-8-4-5-9-12(11)18-19-13/h1-9H,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.647 kcal/mol

Physical Properties
Molecular Weight: 296.354 g/mol	logS: -5.41234	SlogP: 2.6897	Reactive groups: 0

Topological Properties
Globularity: 7.72497e-08	Sterimol/B1: 2.33127	Sterimol/B2: 2.33473	Sterimol/B3: 3.50655
Sterimol/B4: 5.63333	Sterimol/L: 17.4908

Surface and Volume Properties
Accessible surface: 516.338	Positive charged surface: 265.466	Negative charged surface: 244.715	Volume: 268.125
Hydrophobic surface: 357.602	Hydrophilic surface: 158.736

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.