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MMsINC code: MMs01604348

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)CSc1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-26-18-8-6-17(7-9-18)24-13-12-23-20(24)27-14-19(25)22-11-10-15-2-4-16(21)5-3-15/h2-9,12-13H,10-11,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1096 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.11672	SlogP: 3.98527	Reactive groups: 0

Topological Properties
Globularity: 0.032832	Sterimol/B1: 2.33601	Sterimol/B2: 3.35176	Sterimol/B3: 4.0342
Sterimol/B4: 10.4377	Sterimol/L: 20.3292

Surface and Volume Properties
Accessible surface: 704.944	Positive charged surface: 426.412	Negative charged surface: 278.531	Volume: 370.5
Hydrophobic surface: 589.446	Hydrophilic surface: 115.498

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.