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ENAMINE-ZINC03268298

MMsINC code: MMs01340900

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₅S-

SMILES:

Clc1ccccc1C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)CC(=O)[O-]

InChI:

InChI=1/C17H17ClN2O5S/c1-11(21)19-12-6-8-13(9-7-12)26(24,25)20-16(10-17(22)23)14-4-2-3-5-15(14)18/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.65662 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.843 g/mol	logS: -4.07271	SlogP: 1.5535	Reactive groups: 0

Topological Properties
Globularity: 0.10433	Sterimol/B1: 3.90206	Sterimol/B2: 4.13496	Sterimol/B3: 5.4616
Sterimol/B4: 5.63109	Sterimol/L: 17.2187

Surface and Volume Properties
Accessible surface: 591.629	Positive charged surface: 272.051	Negative charged surface: 319.577	Volume: 335.375
Hydrophobic surface: 400.422	Hydrophilic surface: 191.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01340899
ENAMINE-ZINC03268298