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MMsINC code: MMs01419224

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1CCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H19ClN2O3S/c18-16-4-2-1-3-14(16)7-10-17(21)20-12-11-13-5-8-15(9-6-13)24(19,22)23/h1-6,8-9H,7,10-12H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8081 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.26467	SlogP: 2.27884	Reactive groups: 0

Topological Properties
Globularity: 0.0261979	Sterimol/B1: 2.45522	Sterimol/B2: 3.12939	Sterimol/B3: 3.62416
Sterimol/B4: 5.89828	Sterimol/L: 21.2253

Surface and Volume Properties
Accessible surface: 627.272	Positive charged surface: 330.47	Negative charged surface: 296.802	Volume: 325.5
Hydrophobic surface: 446.93	Hydrophilic surface: 180.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01419225
ENAMINE-ZINC03399588