MMsINC Database Search


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MMsINC code: MMs01676052

Type: Neutral
Formula: C₁₄H₁₂N₄OS

SMILES:

S(C)c1ncccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N4OS/c1-20-13-9(5-4-8-15-13)12(19)18-14-16-10-6-2-3-7-11(10)17-14/h2-8H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5765 kcal/mol

Physical Properties
Molecular Weight: 284.343 g/mol	logS: -4.45083	SlogP: 2.9321	Reactive groups: 0

Topological Properties
Globularity: 0.0030333	Sterimol/B1: 2.37476	Sterimol/B2: 2.37523	Sterimol/B3: 2.57346
Sterimol/B4: 7.6025	Sterimol/L: 15.9071

Surface and Volume Properties
Accessible surface: 506.672	Positive charged surface: 301.93	Negative charged surface: 204.742	Volume: 259.25
Hydrophobic surface: 379.46	Hydrophilic surface: 127.212

Pharmacophoric Properties
Hydrogen bond donors: 3	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.