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MMsINC code: MMs02612401

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N(C2CC2)C2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H25ClN2O2S/c22-18-6-10-21(11-7-18)27(25,26)24(19-8-9-19)20-12-14-23(15-13-20)16-17-4-2-1-3-5-17/h1-7,10-11,19-20H,8-9,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3603 kcal/mol

Physical Properties
Molecular Weight: 404.962 g/mol	logS: -4.80328	SlogP: 4.4241	Reactive groups: 0

Topological Properties
Globularity: 0.104267	Sterimol/B1: 3.37684	Sterimol/B2: 5.18256	Sterimol/B3: 5.23547
Sterimol/B4: 6.76721	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 641.15	Positive charged surface: 356.954	Negative charged surface: 284.196	Volume: 377.75
Hydrophobic surface: 555.061	Hydrophilic surface: 86.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02612402
PEAKDALE-ZINC01501773