MMsINC Database Search


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MMsINC code: MMs02007812

Type: Neutral
Formula: C₂₁H₁₄N₄OS

SMILES:

s1c2cc(ccc2nc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H14N4OS/c26-21(13-9-10-18-19(11-13)27-12-22-18)25-15-6-2-1-5-14(15)20-23-16-7-3-4-8-17(16)24-20/h1-12H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.585 kcal/mol

Physical Properties
Molecular Weight: 370.436 g/mol	logS: -7.14534	SlogP: 5.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0180099	Sterimol/B1: 2.7868	Sterimol/B2: 3.06499	Sterimol/B3: 3.11015
Sterimol/B4: 10.6921	Sterimol/L: 15.9533

Surface and Volume Properties
Accessible surface: 594.533	Positive charged surface: 315.902	Negative charged surface: 278.63	Volume: 336.625
Hydrophobic surface: 480.254	Hydrophilic surface: 114.279

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.