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MMsINC code: MMs01513324

Type: Ionized
Formula: C₁₆H₁₅Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)c1cc(S(=O)([O-])=[NH])ccc1OC

InChI:

InChI=1/C16H16Cl2N2O4S/c1-24-15-5-4-12(25(19,22)23)9-13(15)16(21)20-7-6-10-2-3-11(17)8-14(10)18/h2-5,8-9H,6-7H2,1H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8803 kcal/mol

Physical Properties
Molecular Weight: 402.278 g/mol	logS: -5.13034	SlogP: 2.94607	Reactive groups: 0

Topological Properties
Globularity: 0.0359457	Sterimol/B1: 2.50073	Sterimol/B2: 2.97598	Sterimol/B3: 3.65032
Sterimol/B4: 9.25162	Sterimol/L: 17.4916

Surface and Volume Properties
Accessible surface: 629.505	Positive charged surface: 291.625	Negative charged surface: 337.88	Volume: 331.25
Hydrophobic surface: 479.605	Hydrophilic surface: 149.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01513323
ENAMINE-ZINC03569912