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MMsINC code: MMs00377629

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)c1cc(sc1NC(=O)CN1CCOCC1)CC

InChI:

InChI=1/C19H21ClN2O3S/c1-2-15-11-16(18(24)13-3-5-14(20)6-4-13)19(26-15)21-17(23)12-22-7-9-25-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.194 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.06361	SlogP: 3.46557	Reactive groups: 0

Topological Properties
Globularity: 0.0317722	Sterimol/B1: 2.45822	Sterimol/B2: 2.99261	Sterimol/B3: 3.4475
Sterimol/B4: 9.73531	Sterimol/L: 19.2245

Surface and Volume Properties
Accessible surface: 649.797	Positive charged surface: 412.573	Negative charged surface: 237.223	Volume: 353.5
Hydrophobic surface: 554.72	Hydrophilic surface: 95.077

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

MMs00377630
ASINEX-ZINC04847600