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MMsINC code: MMs01449065

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(=O)NCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H15ClN2O5S/c17-12-6-5-10(7-15(12)25(18,21)22)16(20)19-8-11-9-23-13-3-1-2-4-14(13)24-11/h1-7,11H,8-9H2,(H,19,20)(H2,18,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0657 kcal/mol

Physical Properties
Molecular Weight: 382.824 g/mol	logS: -4.53585	SlogP: 1.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0256417	Sterimol/B1: 3.00971	Sterimol/B2: 3.27294	Sterimol/B3: 3.27869
Sterimol/B4: 6.09306	Sterimol/L: 18.4965

Surface and Volume Properties
Accessible surface: 601.781	Positive charged surface: 313.92	Negative charged surface: 287.861	Volume: 313.625
Hydrophobic surface: 422.517	Hydrophilic surface: 179.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01449066
ENAMINE-ZINC03448740