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IFLAB-ZINC04139236

MMsINC code: MMs02021485

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccccc1CNC(=O)C(=O)NC(C([NH+]1CCOCC1)c1sccc1)C

InChI:

InChI=1/C20H24ClN3O3S/c1-14(18(17-7-4-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-5-2-3-6-16(15)21/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/p+1/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7019 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.957 g/mol	logS: -4.50463	SlogP: 1.5407	Reactive groups: 0

Topological Properties
Globularity: 0.164898	Sterimol/B1: 2.29857	Sterimol/B2: 2.6784	Sterimol/B3: 7.21389
Sterimol/B4: 7.87781	Sterimol/L: 16.8087

Surface and Volume Properties
Accessible surface: 677.185	Positive charged surface: 421.192	Negative charged surface: 255.993	Volume: 391.625
Hydrophobic surface: 574.799	Hydrophilic surface: 102.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02021484
IFLAB-ZINC04139236