MMsINC Database Search


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MMsINC code: MMs01400519

Type: Neutral
Formula: C₂₁H₁₃N₃OS

SMILES:

s1cccc1-c1nc(Oc2c3ncccc3ccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H13N3OS/c1-2-9-16-15(8-1)21(24-20(23-16)18-11-5-13-26-18)25-17-10-3-6-14-7-4-12-22-19(14)17/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6947 kcal/mol

Physical Properties
Molecular Weight: 355.421 g/mol	logS: -7.12514	SlogP: 5.6988	Reactive groups: 0

Topological Properties
Globularity: 0.197186	Sterimol/B1: 2.45673	Sterimol/B2: 4.89833	Sterimol/B3: 5.03876
Sterimol/B4: 10.1157	Sterimol/L: 14.5358

Surface and Volume Properties
Accessible surface: 590.76	Positive charged surface: 310.16	Negative charged surface: 272.348	Volume: 327
Hydrophobic surface: 551.628	Hydrophilic surface: 39.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.