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MMsINC code: MMs01474730

Type: Ionized
Formula: C₁₆H₁₄ClN₂O₆S-

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)=O)c(OC)cc1

InChI:

InChI=1/C16H15ClN2O6S/c1-24-14-7-2-10(17)8-13(14)16(21)25-9-15(20)19-11-3-5-12(6-4-11)26(18,22)23/h2-8H,9H2,1H3,(H3,18,19,20,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0488 kcal/mol

Physical Properties
Molecular Weight: 397.815 g/mol	logS: -4.79871	SlogP: 2.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0244995	Sterimol/B1: 2.56265	Sterimol/B2: 3.13636	Sterimol/B3: 3.63514
Sterimol/B4: 8.59048	Sterimol/L: 18.1574

Surface and Volume Properties
Accessible surface: 634.913	Positive charged surface: 307.343	Negative charged surface: 327.57	Volume: 325
Hydrophobic surface: 455.154	Hydrophilic surface: 179.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01474729
ENAMINE-ZINC03497665