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MMsINC code: MMs01474729

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₆S

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N)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,(H,19,20)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1549 kcal/mol

Physical Properties
Molecular Weight: 398.823 g/mol	logS: -4.77432	SlogP: 1.7915	Reactive groups: 0

Topological Properties
Globularity: 0.014467	Sterimol/B1: 2.56477	Sterimol/B2: 2.69259	Sterimol/B3: 3.56276
Sterimol/B4: 8.07465	Sterimol/L: 19.3407

Surface and Volume Properties
Accessible surface: 638.525	Positive charged surface: 345.877	Negative charged surface: 292.648	Volume: 326.125
Hydrophobic surface: 424.466	Hydrophilic surface: 214.059

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

MMs01474730
ENAMINE-ZINC03497665