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MMsINC code: MMs00709139

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C20H21N3O2S/c1-25-19(24)12-14-6-8-16(9-7-14)23-20(26)21-11-10-15-13-22-18-5-3-2-4-17(15)18/h2-9,13,22H,10-12H2,1H3,(H2,21,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0653 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.2073	SlogP: 3.41244	Reactive groups: 1

Topological Properties
Globularity: 0.0402464	Sterimol/B1: 3.42694	Sterimol/B2: 3.72187	Sterimol/B3: 3.94677
Sterimol/B4: 5.59912	Sterimol/L: 21.8273

Surface and Volume Properties
Accessible surface: 666.431	Positive charged surface: 432.011	Negative charged surface: 229.293	Volume: 353.375
Hydrophobic surface: 492.995	Hydrophilic surface: 173.436

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.