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MMsINC code: MMs01680073

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(=O)N(Cc1ccc(OC)cc1OC)C

InChI:

InChI=1/C17H19ClN2O5S/c1-20(10-12-4-6-13(24-2)9-15(12)25-3)17(21)11-5-7-14(18)16(8-11)26(19,22)23/h4-9H,10H2,1-3H3,(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0298 kcal/mol

Physical Properties
Molecular Weight: 398.867 g/mol	logS: -4.25458	SlogP: 2.5432	Reactive groups: 0

Topological Properties
Globularity: 0.145283	Sterimol/B1: 2.42047	Sterimol/B2: 3.97518	Sterimol/B3: 4.7576
Sterimol/B4: 7.44066	Sterimol/L: 16.4826

Surface and Volume Properties
Accessible surface: 601.859	Positive charged surface: 387.563	Negative charged surface: 214.296	Volume: 340.125
Hydrophobic surface: 444.481	Hydrophilic surface: 157.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01680074
ENAMINE-ZINC06589051