MMsINC Database Search


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MMsINC code: MMs01509650

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c(OC)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-26-17-9-8-14(12-18(17)27(24,25)22-10-4-5-11-22)19(23)21-13-15-6-2-3-7-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1743 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.54952	SlogP: 3.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0768042	Sterimol/B1: 2.09979	Sterimol/B2: 3.97236	Sterimol/B3: 4.57748
Sterimol/B4: 7.46713	Sterimol/L: 18.2104

Surface and Volume Properties
Accessible surface: 648.279	Positive charged surface: 381.457	Negative charged surface: 266.822	Volume: 363.25
Hydrophobic surface: 546.851	Hydrophilic surface: 101.428

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