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MMsINC code: MMs01626345

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1

InChI:

InChI=1/C17H18ClN3O4S/c18-15-7-6-14(20-17(22)19-13-4-2-1-3-5-13)12-16(15)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6276 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.19138	SlogP: 3.0049	Reactive groups: 0

Topological Properties
Globularity: 0.0694515	Sterimol/B1: 2.87829	Sterimol/B2: 3.59733	Sterimol/B3: 5.16721
Sterimol/B4: 5.59837	Sterimol/L: 18.392

Surface and Volume Properties
Accessible surface: 608.003	Positive charged surface: 364.011	Negative charged surface: 243.992	Volume: 333
Hydrophobic surface: 481.934	Hydrophilic surface: 126.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.