MMsINC Database Search


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MMsINC code: MMs01554926

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S₂

SMILES:

s1cccc1CNC(=O)CSc1nc2c(n1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H19N3O2S2/c1-26-16-10-8-15(9-11-16)24-19-7-3-2-6-18(19)23-21(24)28-14-20(25)22-13-17-5-4-12-27-17/h2-12H,13-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4553 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -6.94311	SlogP: 4.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0353641	Sterimol/B1: 2.37007	Sterimol/B2: 2.84204	Sterimol/B3: 4.47659
Sterimol/B4: 11.3079	Sterimol/L: 19.7439

Surface and Volume Properties
Accessible surface: 708.472	Positive charged surface: 411.521	Negative charged surface: 296.951	Volume: 378.875
Hydrophobic surface: 596.363	Hydrophilic surface: 112.109

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.