MMsINC Database Search


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MMsINC code: MMs00140944

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H14N4OS/c1-11(21)18-13-7-5-12(6-8-13)14-10-22-16(19-14)20-15-4-2-3-9-17-15/h2-10H,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.111 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -4.13432	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.00495214	Sterimol/B1: 2.47697	Sterimol/B2: 2.68492	Sterimol/B3: 3.89469
Sterimol/B4: 4.12859	Sterimol/L: 19.3692

Surface and Volume Properties
Accessible surface: 557.335	Positive charged surface: 326.269	Negative charged surface: 231.067	Volume: 287.5
Hydrophobic surface: 452.411	Hydrophilic surface: 104.924

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.