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MMsINC code: MMs02067965

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅S

SMILES:

Clc1cc(NC(=O)CCN2S(=O)(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C16H13ClN2O5S/c17-10-5-6-13(20)12(9-10)18-15(21)7-8-19-16(22)11-3-1-2-4-14(11)25(19,23)24/h1-6,9,20H,7-8H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6551 kcal/mol

Physical Properties
Molecular Weight: 380.808 g/mol	logS: -4.07716	SlogP: 2.2189	Reactive groups: 0

Topological Properties
Globularity: 0.0456246	Sterimol/B1: 2.2718	Sterimol/B2: 4.42663	Sterimol/B3: 4.70773
Sterimol/B4: 5.57322	Sterimol/L: 18.4538

Surface and Volume Properties
Accessible surface: 596.808	Positive charged surface: 277.847	Negative charged surface: 318.961	Volume: 306.125
Hydrophobic surface: 407.816	Hydrophilic surface: 188.992

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.