MMsINC Database Search


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MMsINC code: MMs01149662

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H18N4OS/c1-15-5-2-7-17(11-15)25-19(12-18(24-25)20-8-4-10-27-20)21(26)23-14-16-6-3-9-22-13-16/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)=73.8746 kcal/mol

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

Topological Properties
Globularity: 0.059048	Sterimol/B1: 2.90431	Sterimol/B2: 3.24287	Sterimol/B3: 4.40578
Sterimol/B4: 11.3679	Sterimol/L: 17.2339

Surface and Volume Properties
Accessible surface: 659.3	Positive charged surface: 375.452	Negative charged surface: 283.849	Volume: 358.875
Hydrophobic surface: 589.196	Hydrophilic surface: 70.104

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.