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MMsINC code: MMs01304868

Type: Neutral
Formula: C₁₇H₂₆ClN₃O₄S

SMILES:

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

InChI:

InChI=1/C17H26ClN3O4S/c1-3-21(4-2)26(23,24)16-13-14(5-6-15(16)18)17(22)19-7-8-20-9-11-25-12-10-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9338 kcal/mol

Physical Properties
Molecular Weight: 403.931 g/mol	logS: -3.02265	SlogP: 1.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0417334	Sterimol/B1: 2.42171	Sterimol/B2: 3.49339	Sterimol/B3: 5.4357
Sterimol/B4: 6.29545	Sterimol/L: 18.9697

Surface and Volume Properties
Accessible surface: 644.924	Positive charged surface: 439.424	Negative charged surface: 205.5	Volume: 362.125
Hydrophobic surface: 495.617	Hydrophilic surface: 149.307

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

MMs01304869
ENAMINE-ZINC03202742