MMsINC Database Search


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MMsINC code: MMs01205476

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2809 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -6.67494	SlogP: 4.2002	Reactive groups: 0

Topological Properties
Globularity: 0.00365935	Sterimol/B1: 2.37404	Sterimol/B2: 2.3764	Sterimol/B3: 2.55413
Sterimol/B4: 11.6325	Sterimol/L: 17.9818

Surface and Volume Properties
Accessible surface: 658.353	Positive charged surface: 339.042	Negative charged surface: 308.24	Volume: 358.125
Hydrophobic surface: 570.59	Hydrophilic surface: 87.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.