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MMsINC code: MMs00187162

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H18ClN3O3S/c18-14-8-7-13(17(22)20-16-6-2-3-9-19-16)12-15(14)25(23,24)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4236 kcal/mol

Physical Properties
Molecular Weight: 379.868 g/mol	logS: -3.80999	SlogP: 3.1619	Reactive groups: 0

Topological Properties
Globularity: 0.0362885	Sterimol/B1: 2.91523	Sterimol/B2: 4.40187	Sterimol/B3: 4.82265
Sterimol/B4: 5.23102	Sterimol/L: 18.1867

Surface and Volume Properties
Accessible surface: 585.754	Positive charged surface: 346.46	Negative charged surface: 239.294	Volume: 324.75
Hydrophobic surface: 483.119	Hydrophilic surface: 102.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.