MMsINC Database Search


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MMsINC code: MMs00196942

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(=O)CCC)cc1

InChI:

InChI=1/C17H17ClN2O4S/c1-2-5-16(21)20-25(23,24)13-10-8-12(9-11-13)19-17(22)14-6-3-4-7-15(14)18/h3-4,6-11H,2,5H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7077 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -5.23869	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0440292	Sterimol/B1: 2.42872	Sterimol/B2: 2.47692	Sterimol/B3: 4.4917
Sterimol/B4: 8.24465	Sterimol/L: 18.4162

Surface and Volume Properties
Accessible surface: 614.019	Positive charged surface: 321.455	Negative charged surface: 292.564	Volume: 328.875
Hydrophobic surface: 465.212	Hydrophilic surface: 148.807

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.