MMsINC Database Search


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MMsINC code: MMs01851527

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ncccc1)C)-c1ccccc1C

InChI:

InChI=1/C20H18N4OS/c1-13-7-3-4-9-17(13)24-20-16(14(2)23-24)11-18(26-20)19(25)22-12-15-8-5-6-10-21-15/h3-11H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.277 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.23931	SlogP: 4.29524	Reactive groups: 0

Topological Properties
Globularity: 0.056717	Sterimol/B1: 2.34075	Sterimol/B2: 4.98348	Sterimol/B3: 5.7429
Sterimol/B4: 6.47744	Sterimol/L: 16.1694

Surface and Volume Properties
Accessible surface: 642.797	Positive charged surface: 362.252	Negative charged surface: 274.617	Volume: 343.625
Hydrophobic surface: 572.864	Hydrophilic surface: 69.933

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.