MMsINC Database Search


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MMsINC code: MMs02094803

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

s1cccc1-c1nc(ncc1)-c1ccc(OCC(=O)NCc2sccc2)cc1

InChI:

InChI=1/C21H17N3O2S2/c25-20(23-13-17-3-1-11-27-17)14-26-16-7-5-15(6-8-16)21-22-10-9-18(24-21)19-4-2-12-28-19/h1-12H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0626 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -6.78865	SlogP: 4.8952	Reactive groups: 0

Topological Properties
Globularity: 0.0103607	Sterimol/B1: 2.77267	Sterimol/B2: 3.96723	Sterimol/B3: 4.43789
Sterimol/B4: 7.75424	Sterimol/L: 20.7811

Surface and Volume Properties
Accessible surface: 696.457	Positive charged surface: 356.964	Negative charged surface: 334.588	Volume: 370.5
Hydrophobic surface: 602.891	Hydrophilic surface: 93.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.