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MMsINC code: MMs00231144

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2S/c1-2-25-19(24)14-7-9-16(10-8-14)23-20(26)21-12-11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,22H,2,11-12H2,1H3,(H2,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4111 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.47304	SlogP: 3.87367	Reactive groups: 0

Topological Properties
Globularity: 0.0416915	Sterimol/B1: 3.7792	Sterimol/B2: 3.82608	Sterimol/B3: 3.95119
Sterimol/B4: 5.67559	Sterimol/L: 21.7783

Surface and Volume Properties
Accessible surface: 670.814	Positive charged surface: 410.983	Negative charged surface: 255.344	Volume: 353.875
Hydrophobic surface: 472.176	Hydrophilic surface: 198.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.