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MMsINC code: MMs01443610

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.576 kcal/mol

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

Topological Properties
Globularity: 0.153473	Sterimol/B1: 3.55434	Sterimol/B2: 3.56911	Sterimol/B3: 5.21919
Sterimol/B4: 6.93769	Sterimol/L: 17.6177

Surface and Volume Properties
Accessible surface: 642.572	Positive charged surface: 329.301	Negative charged surface: 313.271	Volume: 371.375
Hydrophobic surface: 568.674	Hydrophilic surface: 73.898

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

MMs01443611
ENAMINE-ZINC03440311