MMsINC Database Search


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MMsINC code: MMs01137413

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1-c1nn(c(c1)C(=O)NCc1ccncc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H18N4OS/c1-15-4-2-5-17(12-15)25-19(13-18(24-25)20-6-3-11-27-20)21(26)23-14-16-7-9-22-10-8-16/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)=73.7779 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -4.83925	SlogP: 4.50062	Reactive groups: 0

Topological Properties
Globularity: 0.0684573	Sterimol/B1: 2.72278	Sterimol/B2: 3.23858	Sterimol/B3: 4.47802
Sterimol/B4: 11.3879	Sterimol/L: 16.6197

Surface and Volume Properties
Accessible surface: 662.409	Positive charged surface: 383.553	Negative charged surface: 278.856	Volume: 357.125
Hydrophobic surface: 592.157	Hydrophilic surface: 70.252

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.