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MMsINC code: MMs01037122

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(N(Cc2ccccc2)C)c2ccccc2)cc1

InChI:

InChI=1/C22H23ClN2O2S/c1-25(17-18-8-4-2-5-9-18)22(19-10-6-3-7-11-19)16-24-28(26,27)21-14-12-20(23)13-15-21/h2-15,22,24H,16-17H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7641 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -5.39084	SlogP: 4.8535	Reactive groups: 0

Topological Properties
Globularity: 0.104322	Sterimol/B1: 2.91563	Sterimol/B2: 4.18338	Sterimol/B3: 4.38862
Sterimol/B4: 8.68873	Sterimol/L: 16.4583

Surface and Volume Properties
Accessible surface: 672.867	Positive charged surface: 342.288	Negative charged surface: 330.579	Volume: 389.125
Hydrophobic surface: 597.918	Hydrophilic surface: 74.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01037123
CHEMDIV-ZINC06809534