MMsINC Database Search


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MMsINC code: MMs01157560

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1-c1nn(c(c1)C(=O)NCc1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N4OS/c1-15-7-9-17(10-8-15)25-19(13-18(24-25)20-6-4-12-27-20)21(26)23-14-16-5-2-3-11-22-16/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5317 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -4.99217	SlogP: 4.50062	Reactive groups: 0

Topological Properties
Globularity: 0.0485071	Sterimol/B1: 2.408	Sterimol/B2: 3.36119	Sterimol/B3: 3.72416
Sterimol/B4: 12.8394	Sterimol/L: 16.7915

Surface and Volume Properties
Accessible surface: 663.101	Positive charged surface: 372.378	Negative charged surface: 290.723	Volume: 355.5
Hydrophobic surface: 594.804	Hydrophilic surface: 68.297

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.