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MMsINC code: MMs01326252

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H24ClN3O4S/c1-23(17-5-3-2-4-6-17)29(26,27)19-15-16(7-8-18(19)21)20(25)22-9-10-24-11-13-28-14-12-24/h2-8,15H,9-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.306 kcal/mol

Physical Properties
Molecular Weight: 437.948 g/mol	logS: -4.19209	SlogP: 2.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0448021	Sterimol/B1: 3.52708	Sterimol/B2: 3.98725	Sterimol/B3: 4.43787
Sterimol/B4: 7.52028	Sterimol/L: 19.1231

Surface and Volume Properties
Accessible surface: 672.641	Positive charged surface: 426.172	Negative charged surface: 246.469	Volume: 386.625
Hydrophobic surface: 561.423	Hydrophilic surface: 111.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01326253
ENAMINE-ZINC03243512