MMsINC Database Search


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MMsINC code: MMs00837582

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1c2c(nc1-c1cccc(NC(=O)c3cccnc3)c1C)cccc2

InChI:

InChI=1/C20H15N3OS/c1-13-15(20-23-17-8-2-3-10-18(17)25-20)7-4-9-16(13)22-19(24)14-6-5-11-21-12-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.249 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -5.62797	SlogP: 4.91902	Reactive groups: 0

Topological Properties
Globularity: 0.0225272	Sterimol/B1: 3.03599	Sterimol/B2: 3.32632	Sterimol/B3: 3.40562
Sterimol/B4: 6.75601	Sterimol/L: 18.8128

Surface and Volume Properties
Accessible surface: 585.228	Positive charged surface: 333.401	Negative charged surface: 251.827	Volume: 324
Hydrophobic surface: 521.013	Hydrophilic surface: 64.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.