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MMsINC code: MMs01443615

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNCC(NS(=O)(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21ClN2O2S/c22-19-13-11-17(12-14-19)15-23-16-21(18-7-3-1-4-8-18)24-27(25,26)20-9-5-2-6-10-20/h1-14,21,23-24H,15-16H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3707 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.25989	SlogP: 4.5113	Reactive groups: 0

Topological Properties
Globularity: 0.109425	Sterimol/B1: 2.097	Sterimol/B2: 3.56785	Sterimol/B3: 4.47269
Sterimol/B4: 7.54907	Sterimol/L: 18.1043

Surface and Volume Properties
Accessible surface: 647.245	Positive charged surface: 343.608	Negative charged surface: 303.637	Volume: 372.375
Hydrophobic surface: 561.278	Hydrophilic surface: 85.967

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

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

MMs01443616
ENAMINE-ZINC03440316