MMsINC Database Search


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MMsINC code: MMs00180170

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

S(CC(=O)Nc1ncccc1)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H18N4OS/c26-20(24-19-12-6-7-13-22-19)15-27-21-23-17-10-4-5-11-18(17)25(21)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2091 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.13918	SlogP: 4.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0389539	Sterimol/B1: 2.21339	Sterimol/B2: 2.24587	Sterimol/B3: 4.98055
Sterimol/B4: 9.98005	Sterimol/L: 17.9107

Surface and Volume Properties
Accessible surface: 647.723	Positive charged surface: 387.84	Negative charged surface: 259.883	Volume: 356.375
Hydrophobic surface: 534.57	Hydrophilic surface: 113.153

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.