MMsINC Database Search


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MMsINC code: MMs00935183

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(=O)C)cc2)c(OC)cc1

InChI:

InChI=1/C16H15ClN2O5S/c1-10(20)19-25(22,23)13-6-4-12(5-7-13)18-16(21)14-9-11(17)3-8-15(14)24-2/h3-9H,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2859 kcal/mol

Physical Properties
Molecular Weight: 382.824 g/mol	logS: -4.57208	SlogP: 2.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0411106	Sterimol/B1: 2.49242	Sterimol/B2: 3.20092	Sterimol/B3: 5.1209
Sterimol/B4: 7.616	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 604.099	Positive charged surface: 315.012	Negative charged surface: 289.087	Volume: 318.75
Hydrophobic surface: 462.347	Hydrophilic surface: 141.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.