MMsINC Database Search


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MMsINC code: MMs02589066

Type: Neutral
Formula: C₁₈H₁₃N₃OS

SMILES:

S\1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N/C/1=N\c1ccccc1

InChI:

InChI=1/C18H13N3OS/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)23-18(21-17)20-13-6-2-1-3-7-13/h1-11,19H,(H,20,21,22)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2978 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -5.29919	SlogP: 4.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0385542	Sterimol/B1: 2.41582	Sterimol/B2: 3.03947	Sterimol/B3: 4.32069
Sterimol/B4: 5.60878	Sterimol/L: 17.4766

Surface and Volume Properties
Accessible surface: 555.184	Positive charged surface: 275.363	Negative charged surface: 273.965	Volume: 294.125
Hydrophobic surface: 406.893	Hydrophilic surface: 148.291

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.